Mrv1572004251605382D          

 20 19  0  0  0  0            999 V2000
    4.6354    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    0.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    2.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    1.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    2.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    2.3644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  3  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009048

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H32N3OP/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3

> <INCHI_KEY>
RKVHNYJPIXOHRW-UHFFFAOYSA-N

> <FORMULA>
C15H32N3OP

> <MOLECULAR_WEIGHT>
301.415

> <EXACT_MASS>
301.22829966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7372282286194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({bis[bis(propan-2-yl)amino]phosphanyl}oxy)propanenitrile

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.6819

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.585841019792767

> <JCHEM_POLAR_SURFACE_AREA>
39.5

> <JCHEM_REFRACTIVITY>
88.1026

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[bis(diisopropylamino)phosphanyl]oxy}propanenitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phosphorodiamidous acid, tetrakis(1-methylethyl)-, 2-cyanoethyl ester

> <CAS>
102691-36-1

$$$$