Mrv1652306031606332D          

 17 16  0  0  0  0            999 V2000
   -4.8908    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  3  0  0  0  0
 13 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043055

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOP(C)(=O)CCC(OC(C)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3

> <INCHI_KEY>
FVJMPOQOCYFLLM-UHFFFAOYSA-N

> <FORMULA>
C11H20NO4P

> <MOLECULAR_WEIGHT>
261.258

> <EXACT_MASS>
261.112995126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.691139731637083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[butoxy(methyl)phosphoryl]-1-cyanopropyl acetate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
0.25171060733333384

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.562182595759513

> <JCHEM_POLAR_SURFACE_AREA>
76.39

> <JCHEM_REFRACTIVITY>
64.49020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[butoxy(methyl)phosphoryl]-1-cyanopropyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphinic acid, P-[3-(acetyloxy)-3-cyanopropyl]-P-methyl-, butyl ester

> <CAS>
167004-78-6

$$$$