Mrv1652309042000362D          

 11 12  0  0  0  0            999 V2000
    9.2464   -4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464   -4.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9609   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9609   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6754   -4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6754   -4.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -4.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8185   -5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3970

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
JWAZRIHNYRIHIV-UHFFFAOYSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.1699

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.559345473005388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-2-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.659157251

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.783223915102297

> <JCHEM_PKA_STRONGEST_BASIC>
-5.496884912813386

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.4891

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β naphthol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3970

> <NAME>
2-Naphthol

> <CAS>
135-19-3

> <SYNONYMS>
2-Hydroxynaphthalene; 2-Naftol; 2-Naftolo; 2-Naphthalenol; 2-Naphtol; Antioxygene BN; Azogen developer a; beta-Hydroxynaphthalene; beta-Monoxynaphthalene; beta-Naftol; beta-Naftolo; beta-Naphthol; beta-Naphthyl alcohol; beta-Naphthyl hydroxide; beta-Naphtol; beta-Napthol; beta.-Hydroxynaphthalene; Betanaphthol; Developer BN; Hydronaphthol; Isonaphthol; Naphthol b; Trimetin

> <TYPES>
Organic Compound; Pesticide; Food Toxin; Metabolite; Dye; Synthetic Compound; Fungicide

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