Molecule

ID:90219

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKey
UEERPCZVXPLDMN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCC(CC1)C(C)(C)C
Isomeric Smiles
OC(=O)CC1CCC(C(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
5.127319
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8715377
LogD (pH = 7.4)
1.1458209
Log P
3.397412
Molar Refractivity
56.5943
Polarizability
22.611057
Polar Surface Area
37.3
Rotatable Bonds
3
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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