Mrv0541 02241205232D          

 28 32  0  0  0  0            999 V2000
    1.0033    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
  6 28  2  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1649

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=CC(=CC=C23)N=C=S)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H

> <INCHI_KEY>
MHMNJMPURVTYEJ-UHFFFAOYSA-N

> <FORMULA>
C21H11NO5S

> <MOLECULAR_WEIGHT>
389.381

> <EXACT_MASS>
389.035793157

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67315139571085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.902168050333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630254392272

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013032746123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2808641765646026

> <JCHEM_POLAR_SURFACE_AREA>
88.35000000000001

> <JCHEM_REFRACTIVITY>
108.28300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FITC

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1649

> <NAME>
Fluorescein isothiocyanate

> <CAS>
27072-45-3

> <SYNONYMS>
2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid; 3',6'-Dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one; 5-FITC; 5-isothiocyanatofluorescein; F5ITC; FITC; FITC isomer 1; Fitc-celite(r); Fluorescein 5(6)-isothiocyanate; Fluorescein 5-isothiocyanate; Fluorescein isothiocyanate isomer 1; Fluorescein isothiocyanate isomer I; Fluorescein isothiocyanate isomer I-celite(r); Fluorescein isothiocyanic acid; Fluorescein-5-isothiocyanat; fluorescein-5-isothiocyanate; Fluoreszein-5-isothiocyanat

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Ester; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$