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>
CDB005036
> <DATABASE_NAME>
CDB
> <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
> <Cannabis Database ID>
CDB005036
> <GENERIC_NAME>
2-Naphthol
$$$$