Molecule

ID:69884

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
CKMXAIVXVKGGFM-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(c1ccc(cc1)C(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.13
LogD (pH = 5.5)
1.59
Log P
2.88
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.23
Polar Surface Area
37.30
Polarizability
17.89
Molar Refractivity
47.51
LOG S
-2.99
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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