Mrv0541 02241201172D          

 10 10  0  0  0  0            999 V2000
    7.3657  -10.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -9.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -8.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946   -9.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946  -10.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802  -10.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -7.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -6.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -8.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -8.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039928

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

> <INCHI_KEY>
LSBDFXRDZJMBSC-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.173203361245642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetamide

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.8040514916666666

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.495611615465588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3963861329445235

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
39.187799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Phenylacetamide

> <CAS>
103-81-1

$$$$