Mrv1652306031609152D          

 13 12  0  0  0  0            999 V2000
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010358

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[Si](CCCN=C=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3

> <INCHI_KEY>
FMGBDYLOANULLW-UHFFFAOYSA-N

> <FORMULA>
C7H15NO4Si

> <MOLECULAR_WEIGHT>
205.285

> <EXACT_MASS>
205.077034502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.278933446249972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-isocyanatopropyl)trimethoxysilane

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.26179999999999987

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634064500687972

> <JCHEM_POLAR_SURFACE_AREA>
57.120000000000005

> <JCHEM_REFRACTIVITY>
42.82440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-isocyanatopropyl)trimethoxysilane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Silane, (3-isocyanatopropyl)trimethoxy-

> <CAS>
15396-00-6

> <SYNONYMS>
3-(trimethoxysilyl)propyl isocyanate

$$$$