Mrv0541 02241223102D          

  8  7  0  0  0  0            999 V2000
    0.7171   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2363    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  3  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
YMDB01379

> <DATABASE_NAME>
YMDB

> <SMILES>
CCC(=CC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1

> <INCHI_KEY>
KFSQJVOLYQRELE-UHFFFAOYSA-M

> <FORMULA>
C6H9O2

> <MOLECULAR_WEIGHT>
113.1345

> <EXACT_MASS>
113.060254532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.823132054250609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbut-2-enoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.759701441666667

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.056968544167764

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
42.7601

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01379

> <GENERIC_NAME>
Ethyl-2-butenoate

> <SYNONYMS>
2-Butenoic acid, ethyl ester; Crotonic acid, ethyl ester; Ethyl (2E)-2-butenoate; Ethyl 2-butenoate; ethyl but-2-enoate; Ethyl crotonate; Ethylester kyseliny krotonove

$$$$