316
  Mrv1652305271900012D          

 11 11  0  0  0  0            999 V2000
    2.3645   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022713

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <INCHI_KEY>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.521685397961242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.9073908616666664

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.653657748938226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464366400804778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362180897047582

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
42.901900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaminophen

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022713

> <GENERIC_NAME>
Acetaminophen

$$$$