Mrv0541 02241204312D          

 14 14  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   9   1  10  -1  12   1  13  -1
M  END
> <DATABASE_ID>
T3D0782

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC(N)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,7-8H2

> <INCHI_KEY>
DFBUFGZWPXQRJV-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O4

> <MOLECULAR_WEIGHT>
198.1362

> <EXACT_MASS>
198.0389047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.313647971375623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dinitrobenzene-1,3-diamine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.4953622866666665

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.03578637849764

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.859055468259783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8554330519138427

> <JCHEM_POLAR_SURFACE_AREA>
143.67999999999998

> <JCHEM_REFRACTIVITY>
50.108200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dinitrobenzene-1,3-diamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0782

> <NAME>
1,3-Dinitrobenzene

> <CAS>
99-65-0

> <SYNONYMS>
1,3-Dinitro-benzen; 1,3-Dinitrobenzol; 2,4-Dinitrobenzene; 4,6-dinitro-1,3-benzenediamine; Binitrobenzene; m-Dinitro-benzene; m-Dinitrobenzene; NIN

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Explosive Agent; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

$$$$