Molecule

ID:106980

General Information
Structure
Molecular Formula
C₉H₁₂O
Molecular Mass
136.19098
Exact Mass
136.088815
Charge
0
InChI
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChIKey
BPRYUXCVCCNUFE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)O
Isomeric Smiles
Cc1cc(C)c(O)c(C)c1
Calculated Properties
JChem
Acid pKa
11.070542
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2099435
LogD (pH = 7.4)
3.2098525
Log P
3.2099447
Molar Refractivity
43.1625
Polarizability
16.238209
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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