Mrv1652310091706182D
10 10 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
7 3 2 0 0 0 0
7 5 1 0 0 0 0
8 4 2 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007278
> <DATABASE_NAME>
MIME
> <SMILES>
OCCC1=CC=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2
> <INCHI_KEY>
ABFCOJLLBHXNOU-UHFFFAOYSA-N
> <FORMULA>
C8H10O2
> <MOLECULAR_WEIGHT>
138.1638
> <EXACT_MASS>
138.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.681758029970313
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(2-hydroxyethyl)phenol
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
1.1909919319999998
> <ALOGPS_LOGS>
-0.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.933592171254983
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.173151810922382
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4463047840101133
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
39.6098
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.32e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxyethyl)phenol
> <JCHEM_VEBER_RULE>
0
$$$$