Mrv2104 03162212592D          

 15 15  0  0  0  0            999 V2000
    0.0000    3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002373

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

> <INCHI_KEY>
KLZJDQVTNOMAKU-UHFFFAOYSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.241

> <EXACT_MASS>
206.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977291769203939

> <JCHEM_AVERAGE_POLARIZABILITY>
22.41549519020584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.834403548000001

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357170627380259

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8807182773609386

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.89560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$