Mrv1572004061620452D          

 16 16  0  0  0  0            999 V2000
    2.2196    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -1.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    2.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  2  0  0  0  0
  9 10  1  4  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
  7 13  1  4  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018961

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C(O)=NN=CC1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O5/c8-6(12)7(13)10-9-3-4-1-2-5(16-4)11(14)15/h1-3H,(H2,8,12)(H,10,13)

> <INCHI_KEY>
AJSKOLZKIUMPPG-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O5

> <MOLECULAR_WEIGHT>
226.148

> <EXACT_MASS>
226.033819309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46359612543204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamoyl-N-[(5-nitrofuran-2-yl)methylidene]methanehydrazonic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.22666219433333318

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.12932855686692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3434943267199198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.279046357069334

> <JCHEM_POLAR_SURFACE_AREA>
147.0

> <JCHEM_REFRACTIVITY>
50.672700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carbamoyl-N-[(5-nitrofuran-2-yl)methylidene]methanehydrazonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nifuraldezone

> <CAS>
3270-71-1

$$$$