3-Carene-9-carboxylic acid
  Mrv2104 06072104282D          

 12 13  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000967

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC[C@@H]2[C@H](C1)C2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10?/s2

> <INCHI_KEY>
IWWQJAJFNWJUSK-QRZJFXGINA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.995214514472342

> <JCHEM_AVERAGE_POLARIZABILITY>
18.341117311800815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9933540453333336

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.682009305908491

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.4395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$