Cuminaldehyde
  Mrv2104 06072104282D          

 13 13  0  0  0  0            999 V2000
    0.4195   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -0.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000978

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H12O3/c1-7(6-11)8-2-4-9(5-3-8)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)

> <INCHI_KEY>
BCXGOEMKNZQHEG-UHFFFAOYNA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.203

> <EXACT_MASS>
180.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984747324431411

> <JCHEM_AVERAGE_POLARIZABILITY>
18.928048082293326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxypropan-2-yl)benzoic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.5171129879999998

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.3972730830243

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1840100329026475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6542970577888534

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
49.356700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-hydroxypropan-2-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$