Molecule

ID:18239

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c10-9(11)8-6-4-1-2-5(3-4)7(6)8/h4-8H,1-3H2,(H,10,11)
InChIKey
VKCZTBCHTNDVEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C1C1CC2CC1
Isomeric Smiles
C12C(C1C(=O)O)C1CC2CC1
Calculated Properties
JChem
Acid pKa
4.5001683
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.18168497
LogD (pH = 7.4)
-1.5872014
Log P
1.2216438
Molar Refractivity
39.2339
Polarizability
15.654215
Polar Surface Area
37.3
Rotatable Bonds
1
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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