Mrv2104 02272310062D          

 17 17  0  0  0  0            999 V2000
   -1.1718    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    2.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  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
  9 11  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002481

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C(O)C=CC(\C=C\C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+

> <INCHI_KEY>
HZKNHDLUFBYIQN-VMPITWQZSA-N

> <FORMULA>
C14H16O3

> <MOLECULAR_WEIGHT>
232.279

> <EXACT_MASS>
232.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004222148914282

> <JCHEM_AVERAGE_POLARIZABILITY>
25.47611824871438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.561087937666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.316306613954842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7650695607819817

> <JCHEM_PKA_STRONGEST_BASIC>
-6.006350569688726

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.28359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$