Mrv1572004191603142D          

 20 19  0  0  0  0            999 V2000
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  3  0  0  0  0
 14  8  3  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  4  0  0  0
 16 15  2  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  CHG  2  18  -1  20  -1
M  END
> <DATABASE_ID>
CHEM011362

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC([O-])=O)(N=NC(C)(CCC([O-])=O)C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)/p-2

> <INCHI_KEY>
VFXXTYGQYWRHJP-UHFFFAOYSA-L

> <FORMULA>
C12H14N4O4

> <MOLECULAR_WEIGHT>
278.269

> <EXACT_MASS>
278.102602107

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.22438493766613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(3-carboxylato-1-cyano-1-methylpropyl)diazen-1-yl]-4-cyano-4-methylbutanoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
0.5640666246666663

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.364863581856027

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7627760130764925

> <JCHEM_PKA_STRONGEST_BASIC>
-6.501177261083912

> <JCHEM_POLAR_SURFACE_AREA>
152.56

> <JCHEM_REFRACTIVITY>
88.59060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3-carboxylato-1-cyano-1-methylpropyl)diazen-1-yl]-4-cyano-4-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-Dicyano-4,4'azo-di-valeric acid

> <CAS>
2638-94-0

> <SYNONYMS>
4,4'-Diazene-1,2-diylbis(4-cyanopentanoic acid)

$$$$