Mrv1652309272007432D          

 10 10  0  0  0  0            999 V2000
10000.840010000.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.693910001.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.406010001.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.693910002.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.983010001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.268510001.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.553810001.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.553810000.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.268310000.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.983010000.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010503

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

> <INCHI_KEY>
TXFPEBPIARQUIG-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.034365608159149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2273280129999997

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.707536719223388

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.787621687108215

> <JCHEM_PKA_STRONGEST_BASIC>
-6.926473360337568

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.44170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyacetophenone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010503

> <GENERIC_NAME>
4'-Hydroxyacetophenone

$$$$