Mrv1572004191603162D          

 11 10  0  0  0  0            999 V2000
    2.7770    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  3  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011506

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c1-6(5-8)7(9)11-4-3-10-2/h1,3-4H2,2H3

> <INCHI_KEY>
JYTXVMYBYRTJTI-UHFFFAOYSA-N

> <FORMULA>
C7H9NO3

> <MOLECULAR_WEIGHT>
155.153

> <EXACT_MASS>
155.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.437003108606982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.677057795333333

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.116637570297403

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
38.1576

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyethyl 2-cyanoprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-cyano-, 2-methoxyethyl ester

> <CAS>
27816-23-5

$$$$