Molecule

ID:63991

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-15-10-8-2-7-3-9(10)6-12(4-7,5-8)11(13)14/h7-8H,2-6H2,1H3,(H,13,14)
InChIKey
KPLGXVURUPQIRX-UHFFFAOYSA-N
Canonic Smiles
COC1=C2CC3CC1CC(C2)(C3)C(=O)O
Isomeric Smiles
C12CC3C(=C(CC(C1)(C3)C(=O)O)C2)OC
Calculated Properties
JChem
Acid pKa
4.433305
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23728666
LogD (pH = 7.4)
-1.5238832
Log P
1.3382236
Molar Refractivity
55.9588
Polarizability
21.630432
Polar Surface Area
46.53
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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