Molecule

ID:58514

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂O₂
Molecular Mass
222.32328
Exact Mass
222.16197994
Charge
0
InChI
InChI=1S/C14H22O2/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)6-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKey
FUOXJVUIQUYDDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C2)(CC(C1)(C3)C)C
Isomeric Smiles
C1C2(CC3(CC1(CC(C2)C3)C)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.879862
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1995475
LogD (pH = 7.4)
0.4316105
Log P
2.912505
Molar Refractivity
61.8877
Polarizability
24.838379
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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