Mrv1572004201615472D          

 14 16  0  0  0  0            999 V2000
   -1.5395    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.3651    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
   -4.2059   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.2382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016007

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CN1P(=O)(N1CC1C)N1CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
AVUYXHYHTTVPRX-UHFFFAOYSA-N

> <FORMULA>
C9H18N3OP

> <MOLECULAR_WEIGHT>
215.237

> <EXACT_MASS>
215.11874921

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.255669425655647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[bis(2-methylaziridin-1-yl)phosphoroso]-2-methylaziridine

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.6675250256666667

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8726033460590504

> <JCHEM_POLAR_SURFACE_AREA>
26.1

> <JCHEM_REFRACTIVITY>
55.987700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metepa

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tris(2-methyl-1-aziridinyl)phosphine oxide

> <CAS>
57-39-6

> <SYNONYMS>
1-[bis(2-methylaziridin-1-yl)phosphoroso]-2-methylaziridine; Metepa

$$$$