Mrv0541 06191310212D          

 15 15  0  0  0  0            999 V2000
    9.5786   -3.4674    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798   -2.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -4.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556   -3.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298   -2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075   -4.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -4.9391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6366   -6.3309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2107   -5.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533   -4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021964

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CCOP(=O)(N1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

> <INCHI_KEY>
RANONBLIHMVXAJ-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O3P

> <MOLECULAR_WEIGHT>
277.085

> <EXACT_MASS>
276.019734282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.572307460036633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-4-hydroxy-1,3,2λ⁵-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.05733287299999987

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061607142859263

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67954718471601

> <JCHEM_PKA_STRONGEST_BASIC>
0.0051739710010082485

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
59.09440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycyclophosphamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxycyclophosphamide

> <CAS>
40277-05-2

$$$$