Mrv0541 08311314252D          

 10 10  0  0  0  0            999 V2000
   14.5438  -10.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5438  -11.3786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627  -10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -11.3786    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5438  -12.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425  -11.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415  -10.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604  -10.2167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0262  -10.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0107  -11.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DBMET01150

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(=O)(NCCCl)[NH+]1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10ClN2O2P/c5-1-2-6-10(8,9)7-3-4-7/h1-4H2,(H2,6,8,9)/p+1

> <INCHI_KEY>
NAFVGKNCETZZFN-UHFFFAOYSA-O

> <FORMULA>
C4H11ClN2O2P

> <MOLECULAR_WEIGHT>
185.569

> <EXACT_MASS>
185.024666825

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9799910642498822

> <JCHEM_AVERAGE_POLARIZABILITY>
16.239884557062787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2-chloroethyl)amino](hydroxy)phosphoryl}aziridin-1-ium

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.005862619

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.310001873823533

> <JCHEM_POLAR_SURFACE_AREA>
53.77

> <JCHEM_REFRACTIVITY>
40.58710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01150

> <NAME>
Ifosforamide Aziridinium

$$$$