Molecule

ID:112412

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O
Molecular Mass
122.1644
Exact Mass
122.07316494
Charge
0
InChI
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
InChIKey
KMTDMTZBNYGUNX-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)C
Isomeric Smiles
Cc1ccc(CO)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.72
LogD (pH = 5.5)
1.72
Log P
1.72
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
15.06
Polar Surface Area
20.23
Polarizability
14.06
Molar Refractivity
37.92
LOG S
-1.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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