Mrv2104 06072104242D          

 18 18  0  0  0  0            999 V2000
    1.7640    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000630

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+

> <INCHI_KEY>
TTYOHMFLCXENHR-GQCTYLIASA-N

> <FORMULA>
C14H16O4

> <MOLECULAR_WEIGHT>
248.278

> <EXACT_MASS>
248.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006152212430255931

> <JCHEM_AVERAGE_POLARIZABILITY>
26.736082531994754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.2694290956666667

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.612463352255247

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208618521642132

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283760878432917

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.909

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenyl caffeate

> <JCHEM_VEBER_RULE>
0

$$$$