Molecule

ID:63993

General Information
Structure
Molecular Formula
C₁₁H₁₆O₂
Molecular Mass
180.24354
Exact Mass
180.11502975
Charge
0
InChI
InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKey
JIMXXGFJRDUSRO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12CC3(CC(CC(C1)C3)C2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6242127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4506795
LogD (pH = 7.4)
-0.3262101
Log P
2.3797762
Molar Refractivity
48.3883
Polarizability
19.32288
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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