4824
  Mrv0541 02231217562D          

 24 27  0  0  0  0            999 V2000
    4.3411   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    2.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4708

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

> <INCHI_KEY>
KJFMBFZCATUALV-UHFFFAOYSA-N

> <FORMULA>
C20H14O4

> <MOLECULAR_WEIGHT>
318.3228

> <EXACT_MASS>
318.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65116169123185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.353301456333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.759493314012811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157433300427105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959855476912179

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.03730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenolphthalein

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4708

> <NAME>
Phenolphthalein

> <CAS>
77-09-8

> <SYNONYMS>
3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone; 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one; 3,3-Bis(4-hydroxyphenyl)phthalide; 3,3-Bis(p-hydroxyphenyl)phthalide; Agoral; Alophen; Alpha-di(p-hydroxyphenyl)phthalide; Chocolax; Colax; Correctol; Dihydroxyphthalophenone; Doxan; Doxidan; Espotabs; Euchessina; Evac-q-kit; Evac-q-kwik; Evac-q-tabs; Evac-u-gen; Evac-v-lax; Ex-lax; Feen-a-mint gum; Feen-a-mint laxative mints; Femilax; Fenolftalein; Fenolftaleina; Koprol; Lax-pills; Laxcaps; Laxin; Laxogen; LILO; Medilax; Phenolax; Phenolphtaleine; Phenolphthaleinum; Phenophthalein; Phillips gelcaps; Phthalimetten; Phthalin; Prulet; Purga; Purgen; Purgophen; Spulmako-lax; Trilax

> <TYPES>
Organic Compound; Indicator and Reagent; Ether; Ester; Drug; Household Toxin; Synthetic Compound

$$$$