Mrv0541 09051417072D          

 17 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0845

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3

> <INCHI_KEY>
MVJHUMZXIJPVHV-UHFFFAOYSA-N

> <FORMULA>
C12H8O5

> <MOLECULAR_WEIGHT>
232.1889

> <EXACT_MASS>
232.037173366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.817753382616168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1312464286666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.447980145376384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8665908185646356

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
58.83380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0845

> <NAME>
9-Hydroxy-4-methoxypsoralen

> <CAS>
1603-47-0

> <SYNONYMS>
5-Methoxy-8-hydroxy-psoralen; 8-Hydroxy-5-methoxypsoralen; 8-Hydroxybergapten; 9-Hydroxy-4-methoxy-7H-Furo(3,2-g)(1)benzopyran-7-one; 9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9CI; 9-Hydroxy-5-methoxypsoralen; 9-Hydroxybergapten; Carbonyl selenide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound

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