Mrv1572004201615502D          

 11 13  0  0  0  0            999 V2000
   -1.9520    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016074

> <DATABASE_NAME>
chemdb

> <SMILES>
O=P(N1CC1)(N1CC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

> <INCHI_KEY>
FYAMXEPQQLNQDM-UHFFFAOYSA-N

> <FORMULA>
C6H12N3OP

> <MOLECULAR_WEIGHT>
173.156

> <EXACT_MASS>
173.071799016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.33213997537745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[bis(aziridin-1-yl)phosphoroso]aziridine

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.917250099666667

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.670249274567347

> <JCHEM_POLAR_SURFACE_AREA>
26.33

> <JCHEM_REFRACTIVITY>
42.731300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
TEPA

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tris(1-aziridinyl)phosphine oxide

> <CAS>
545-55-1

$$$$