Mrv1909 02282022382D          

  6  5  0  0  0  0            999 V2000
    0.7163   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04381

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

> <INCHI_KEY>
MLUCVPSAIODCQM-NSCUHMNNSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.0898

> <EXACT_MASS>
70.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.112930783087918e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6305531877965045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enal

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7609660349999998

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090822229263441

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
22.0395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04381

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Crotonaldehyde

> <SYNONYMS>
(E)-crotonaldehyde; 1-formylpropene; 2-Butenal; Aldehyde crotonique; crotonal; crotonic aldehyde; crotylaldehyde; methylpropenal; propylene aldehyde; trans-2-butenal; trans-2-butenaldehyde; trans-but-2-enal; trans-crotonaldehyde; β-methylacrolein

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