Molecule

ID:58426

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2
InChIKey
QWNPVTXLBMSEPN-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2CC1CCC2=O
Isomeric Smiles
C1C2C(=O)CCC(C2)C(=O)C1
Calculated Properties
JChem
Acid pKa
19.218576
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3757919
LogD (pH = 7.4)
1.3757919
Log P
1.3757919
Molar Refractivity
40.8366
Polarizability
16.005707
Polar Surface Area
34.14
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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