Molecule

ID:127702

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
InChIKey
FUWUEFKEXZQKKA-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc(c(=O)c1)O)C
Isomeric Smiles
O=c1cc(cccc1O)C(C)C
Calculated Properties
JChem
Acid pKa
11.438615
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0624459
LogD (pH = 7.4)
2.0624065
Log P
2.0624464
Molar Refractivity
51.5506
Polarizability
18.386024
Polar Surface Area
37.3
Rotatable Bonds
1
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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