Mrv0541 02241216562D          

 11 11  0  0  0  0            999 V2000
   -0.3296    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.6496    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023303

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C\C=C\CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,9H,8H2/b5-4+

> <INCHI_KEY>
WLNLUFZWBZXINT-SNAWJCMRSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14050452762247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-phenylbut-2-enal

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.339338672666666

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.423957925216033

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.7355

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-phenylbut-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Phenyl-2-butenal

> <CAS>
13910-23-1

$$$$