Mrv1652305261923592D          

 15 17  0  0  0  0            999 V2000
    5.4537    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002949

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC2=C1C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H

> <INCHI_KEY>
SIMYIUXARJLHEA-UHFFFAOYSA-N

> <FORMULA>
C14H10O

> <MOLECULAR_WEIGHT>
194.2286

> <EXACT_MASS>
194.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.263299621806176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthren-4-ol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.6486340076666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.438945525851224

> <JCHEM_PKA_STRONGEST_BASIC>
-5.612070287479651

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3989

> <NAME>
4-Hydroxyphenanthrene

> <CAS>
7651-86-7

> <SYNONYMS>
4-Phenanthrenol; 4-phenanthrol; phenanthren-4-ol

> <TYPES>
Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$