Mrv1572004221604092D          

 15 15  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.0000    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    2.8875    0.0000 N   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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  3  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  2  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017680

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC(=C(SC#N)C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

> <INCHI_KEY>
XQDQRCRASHAZBA-UHFFFAOYSA-N

> <FORMULA>
C7H3N3O4S

> <MOLECULAR_WEIGHT>
225.18

> <EXACT_MASS>
224.984426763

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.297253822985468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,4-dinitrophenyl)sulfanyl]formonitrile

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.1506139359999996

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.79359528807695

> <JCHEM_POLAR_SURFACE_AREA>
115.42999999999998

> <JCHEM_REFRACTIVITY>
54.5728

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DNTB

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-Dinitrophenyl thiocyanate

> <CAS>
1594-56-5

> <SYNONYMS>
[(2,4-dinitrophenyl)sulfanyl]formonitrile

$$$$