Molecule

ID:121762

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O
Molecular Mass
178.27072
Exact Mass
178.1357652
Charge
0
InChI
InChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7?,8-,9+,10?,11?/m1/s1
InChIKey
VWFXPROOUAWFEE-SQQPQDOJSA-N
Canonic Smiles
CC1CC2[C@H]3CC[C@@H](C2CC1=O)C3
Isomeric Smiles
C12C(CC(C(=O)C1)C)[C@@H]1C[C@H]2CC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6963737
LogD (pH = 7.4)
2.6963737
Log P
2.6963737
Molar Refractivity
52.0129
Polarizability
20.718405
Polar Surface Area
17.07
Rotatable Bonds
0
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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