Mrv1652304272018572D
10 10 0 0 0 0 999 V2000
-0.4125 2.1435 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
-0.8250 1.4290 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 1.4290 0.0000 O 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 7 2 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005798
> <DATABASE_NAME>
CDB
> <SMILES>
CC(=O)C1=CC=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
> <INCHI_KEY>
JECYUBVRTQDVAT-UHFFFAOYSA-N
> <FORMULA>
C8H8O2
> <MOLECULAR_WEIGHT>
136.1479
> <EXACT_MASS>
136.0524295
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
13.893949691221339
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(2-hydroxyphenyl)ethan-1-one
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
1.8773280129999999
> <ALOGPS_LOGS>
-1.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.46323825206327
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.146532033252216
> <JCHEM_PKA_STRONGEST_BASIC>
-5.194418270901484
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
38.441700000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
o-acetylphenol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005798
> <GENERIC_NAME>
o-Hydroxyacetophenone
$$$$