Molecule

ID:58734

General Information
Structure
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
HDNBKTWQBJJYPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(C)cc(c1)C
Isomeric Smiles
c1(cc(cc(c1)CC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.8083034
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.866369
LogD (pH = 7.4)
0.09246295
Log P
2.637837
Molar Refractivity
47.448
Polarizability
18.044935
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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