336
  Mrv0541 02231214362D          

 14 14  0  0  0  0            999 V2000
    3.7150   -0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0915   -1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -0.4245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7801    0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
CHEM003709

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+

> <INCHI_KEY>
IAIWVQXQOWNYOU-FPYGCLRLSA-N

> <FORMULA>
C6H6N4O4

> <MOLECULAR_WEIGHT>
198.1362

> <EXACT_MASS>
198.0389047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.923786043616794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.13506338633333326

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07135012764101

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.79265995371326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.969843325844205

> <JCHEM_POLAR_SURFACE_AREA>
126.44

> <JCHEM_REFRACTIVITY>
45.21059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofurazone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4752

> <NAME>
Nitrofural

> <CAS>
59-87-0

> <SYNONYMS>
5-Nitro-2-furaldehyde semicarbazone; Furacilin; Furacin; Furaderm; NFZ; Nitrofural (Nitrofurazone); Nitrofurazan; Nitrofurazone; [(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea

> <TYPES>
Organic Compound; Amine; Drug; Anti-Infective Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$