Mrv0541 02241220222D          

  8  7  0  0  0  0            999 V2000
   -0.3292   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2059    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008347

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+

> <INCHI_KEY>
SATICYYAWWYRAM-DNVGVPOPSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.754387967034782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z)-hepta-2,4-dienal

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.732750373333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.13569398181379

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-hepta-2,4-dienal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008347

> <GENERIC_NAME>
2,4-Heptadienal

$$$$