Mrv1652309042000342D          

 11 12  0  0  0  0            999 V2000
   11.0320   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0320   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174   -6.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174   -7.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6030   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6030   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4609   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4609   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464   -6.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464   -7.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3174   -5.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3968

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

> <INCHI_KEY>
KJCVRFUGPWSIIH-UHFFFAOYSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.1699

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.452427185666625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-1-ol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.659157251

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.601542384963208

> <JCHEM_PKA_STRONGEST_BASIC>
-5.594382962192555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.48910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3968

> <NAME>
1-Naphthol

> <CAS>
90-15-3

> <SYNONYMS>
1-Hydroxynaphthalene; 1-Naphthyl alcohol; alpha-Hydroxynaphthalene; alpha-Naphthol; alpha-Naphthyl alcohol; BASF Ursol ERN; Durafur Developer D; Fouramine ERN; Fourrine 99; Fourrine ERN; Furro ER; Nako TRB; Naphthol-1; Naphthyl-1-ol; Tertral ERN; Ursol ERN; Zoba ERN

> <TYPES>
Organic Compound; Pesticide; Insecticide; Metabolite; Household Toxin; Animal Toxin; Natural Compound

$$$$