Molecule

ID:1694

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
InChIKey
WAMKWBHYPYBEJY-UHFFFAOYSA-N
Canonic Smiles
CC1=C(C)C(=O)C(=C(C1=O)C)C
Isomeric Smiles
C1(=O)C(=C(C)C(=O)C(=C1C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.61
LogD (pH = 5.5)
2.61
Log P
2.61
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-7.43
Polar Surface Area
34.14
Polarizability
17.94
Molar Refractivity
48.46
LOG S
-1.68
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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