Molecule

ID:104158

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₂
Molecular Mass
166.21696
Exact Mass
166.09937969
Charge
0
InChI
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
InChIKey
VNQXSTWCDUXYEZ-UHFFFAOYSA-N
Canonic Smiles
O=C1C(=O)C2(C(C1CC2)(C)C)C
Isomeric Smiles
CC1(C)C2CCC1(C)C(=O)C2=O
Calculated Properties
JChem
LogD (pH = 7.4)
2.65
LogD (pH = 5.5)
2.65
Log P
2.65
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
19.52
Polar Surface Area
34.14
Polarizability
17.90
Molar Refractivity
45.26
LOG S
-2.08
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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