p-Methoxycinnamaldehyde
  Mrv2104 06072104312D          

 12 12  0  0  0  0            999 V2000
    2.7216   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001704

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(\C=C\C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+

> <INCHI_KEY>
AXCXHFKZHDEKTP-NSCUHMNNSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.260643802485816e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.550440394104047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8197987419999997

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214982657476348

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.597699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxycinnamaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$