Mrv1572004191601132D          

 17 16  0  0  0  0            999 V2000
    0.7145    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004189

> <DATABASE_NAME>
chemdb

> <SMILES>
N.OC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3

> <INCHI_KEY>
PADMMUFPGNGRGI-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O7

> <MOLECULAR_WEIGHT>
246.135

> <EXACT_MASS>
246.023648549

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.808382753778048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trinitrophenol amine

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4896330623333336

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.695534730037274

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3459297745783774

> <JCHEM_PKA_STRONGEST_BASIC>
-8.52920118671112

> <JCHEM_POLAR_SURFACE_AREA>
157.68999999999997

> <JCHEM_REFRACTIVITY>
50.013

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picric acid amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ammonium picrate

> <CAS>
131-74-8

$$$$