Molecule

ID:85833

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
InChIKey
NJGBTKGETPDVIK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCc1ccc(cc1)O
Isomeric Smiles
O=C(CCc1ccc(cc1)O)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.08
LogD (pH = 5.5)
2.08
Log P
2.08
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.51
Polar Surface Area
37.30
Polarizability
18.03
Molar Refractivity
47.50
LOG S
-1.20
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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