Mrv0541 02241219332D          

 18 19  0  0  0  0            999 V2000
    1.7638    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  6  1  0  0  0  0
  6  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005127

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+

> <INCHI_KEY>
UARVBDPGNUHYQT-JXMROGBWSA-N

> <FORMULA>
C16H14O2

> <MOLECULAR_WEIGHT>
238.2812

> <EXACT_MASS>
238.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.566622138119918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-en-1-yl benzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.311111570666667

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.899832990459676

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
73.01450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-phenylprop-2-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
CINNAMYL BENZOATE

> <CAS>
5320-75-2

> <SYNONYMS>
trans-Cinnamyl benzoate

$$$$