Mrv0541 02231219562D          

  9  9  0  0  0  0            999 V2000
   11.9575   -2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -2.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
M  END
> <DATABASE_ID>
CHEM003960

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

> <INCHI_KEY>
KXDAEFPNCMNJSK-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.38029881491579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8238861103333335

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.561712990542674

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2412468419680267

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
35.136399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzamide

> <CAS>
55-21-0

> <SYNONYMS>
Alkyl sustituted amino-benzamide (generic); Benzamid; Substituted acridine naphtha substituted benzamide (generic)

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