698
  Mrv0541 02231214562D          

 17 18  0  0  0  0            999 V2000
    5.2848    1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929    1.4814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1423    0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.7277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
T3D2679

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-

> <INCHI_KEY>
NXFQHRVNIOXGAQ-OQFOIZHKSA-N

> <FORMULA>
C8H6N4O5

> <MOLECULAR_WEIGHT>
238.157

> <EXACT_MASS>
238.033819322

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.752422612585807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.2214499923333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.889070784163966

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.233153976788628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.227684112293222

> <JCHEM_POLAR_SURFACE_AREA>
120.72999999999999

> <JCHEM_REFRACTIVITY>
53.11409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofurantoin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2679

> <NAME>
Nitrofurantoin

> <CAS>
67-20-9

> <SYNONYMS>
5-Nitrofurantoin; Furabid; Furadantin; Macrobid; Macrodantin; N-(5-Nitrofurfurylidene)-1-aminohydantoin; Niftran; Siraliden; Urantoin; Urolong

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Infective Agent, Urinary; Anti-Infective Agent; Metabolite; Synthetic Compound

$$$$