Molecule

ID:76931

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(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
DLYVSJDCQZVKMD-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc(c1)C(=O)O)C
Isomeric Smiles
O=C(c1cc(ccc1)C(C)C)O
Calculated Properties
JChem
Acid pKa
4.0664706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4300596
LogD (pH = 7.4)
-0.24387452
Log P
2.8758378
Molar Refractivity
47.505
Polarizability
18.09442
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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