Mrv1652305261923572D          

 15 17  0  0  0  0            999 V2000
    5.3889    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.9192    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
 15  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002948

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(C=C1)C=CC1=CC=CC=C21

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

> <INCHI_KEY>
NGPOABOEXMDQBT-UHFFFAOYSA-N

> <FORMULA>
C14H10O

> <MOLECULAR_WEIGHT>
194.2286

> <EXACT_MASS>
194.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.434937877237022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthren-3-ol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.6486340076666663

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.747851960734685

> <JCHEM_PKA_STRONGEST_BASIC>
-5.498681314665196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenanthren-3-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3988

> <NAME>
3-Hydroxyphenanthrene

> <CAS>
605-87-8

> <SYNONYMS>
3-phenanthreno; 3-phenanthrol; phenanthren-3-ol

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

$$$$