Mrv0541 02241219592D          

 16 16  0  0  0  0            999 V2000
    2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017828

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

> <INCHI_KEY>
ZEFNOZRLAWVAQF-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.099996012594502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2172758783333335

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.805035207717161

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2284447022712701

> <JCHEM_POLAR_SURFACE_AREA>
134.73000000000002

> <JCHEM_REFRACTIVITY>
54.827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zoalene

> <CAS>
148-01-6

> <SYNONYMS>
2-methyl-3,5-dinitrobenzamide; Dinitolmide

$$$$