Mrv0541 02241219072D          

  8  7  0  0  0  0            999 V2000
    0.7132   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01784

> <DATABASE_NAME>
YMDB

> <SMILES>
C\C=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <INCHI_KEY>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.79749525845454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.2835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbic acid

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01784

> <GENERIC_NAME>
Sorbic acid

> <SYNONYMS>
(2-Butenylidene)acetic acid; (2E,4E)-2,4-Hexadienoic acid; (E,E)-1,3-pentadiene-1-carboxylic acid; (E,E)-2,4-hexadienoic acid; (E,E)-SA; (E,E)-Sorbic acid; 1,3-Pentadiene-1-carboxylic acid; 2-Propenylacrylic acid; 2, 4-Hexadienoic acid potassium salt; 2,4-Hexadienoic acid; 2,4-Hexadienoic acid, potassium salt; Acetic acid, (2-butenylidene)-; Acetic acid, crotylidene-; alpha-trans-gamma-trans-sorbic acid; Crotylidene acetic acid; Hexa-2,4-dienoic acid; Hexadienic acid; Hexadienoic acid; Hexadienoic acid, (E,E); Hexadienoic acid1,3-pentadiene-1-carboxylic acid; Kyselina 1,3-pentadien-1-karboxylova; Kyselina sorbova; Panosorb; Parasorbic acid; Potassium sorbate; Preservastat; SA; Sorbic acid (NF); Sorbic acid, (E,E)-; Sorbic acid, potassium salt (VAN); Sorbistat; Sorbistat-K; trans,trans-2,4-Hexadienoic acid; trans,trans-SA; trans,trans-Sorbic acid

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