Mrv1652304272018562D
8 8 0 0 0 0 999 V2000
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
5 7 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01457
> <DATABASE_NAME>
YMDB
> <SMILES>
CC1=CC=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
> <INCHI_KEY>
QWVGKYWNOKOFNN-UHFFFAOYSA-N
> <FORMULA>
C7H8O
> <MOLECULAR_WEIGHT>
108.1378
> <EXACT_MASS>
108.057514878
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
11.831786386924053
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methylphenol
> <ALOGPS_LOGP>
1.89
> <JCHEM_LOGP>
2.1831018836666667
> <ALOGPS_LOGS>
-0.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37449852812061
> <JCHEM_PKA_STRONGEST_BASIC>
-5.462420484988653
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
33.0801
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.75e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
o-cresol
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01457
> <GENERIC_NAME>
2-Methylphenol
> <SYNONYMS>
1-Hydroxy-2-methylbenzene; 1-Methyl-2-hydroxybenzene; 2-Cresol; 2-hydroxy-1-methylbenzene; 2-Hydroxytoluene; 4-Chloro-2-methylphenol; Cresylic acid; o-Cresol; o-Cresylic acid; o-Hydroxytoluene; o-Kresol; o-Methylphenol; o-Methylphenylol; o-Oxytoluene; o-Toluol; ortho-cresol; Orthocresol; para-Cresol; Phenol, 2-methyl-
$$$$