Mrv0541 02241209392D          

 23 26  0  0  0  0            999 V2000
   -2.1390    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030734

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17,19-21,23H

> <INCHI_KEY>
HQIRTAPJDZWJHS-UHFFFAOYSA-N

> <FORMULA>
C19H14O4

> <MOLECULAR_WEIGHT>
306.3121

> <EXACT_MASS>
306.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.463348915911087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydro-1H-phenalen-1-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.3796307326666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154245087614283

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.322934586946053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524504766297026

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
85.9927

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydrophenalen-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R*,2R*,3R*)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-3-oxo-1,2-diol

> <CAS>
173560-63-9

> <SYNONYMS>
Musanolone C

$$$$