Mrv1652303182021543D          

 11 11  0  0  0  0            999 V2000
   -2.3297   -0.1547   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.1925    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.8551    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.0156    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    1.3735   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -0.8235   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -1.2639    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.5881   -0.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2098   -0.3569    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.0071   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.8153    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000528

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3

> <INCHI_KEY>
FFQXEFNKZVGJDI-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.964751206690458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(propan-2-yl)benzaldehyde

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.9307573113333336

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1130824823117

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.832800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000528

> <GENERIC_NAME>
3-Isopropylbenzaldehyde

$$$$