Molecule

ID:81563

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-12(2,14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,14H,3-8H2,1-2H3
InChIKey
WBKAUEBLTWRERU-UHFFFAOYSA-N
Canonic Smiles
CC(C12CC3CC(C2)CC(C1)C3)(O)C
Isomeric Smiles
OC(C12CC3CC(C1)CC(C2)C3)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.604464
LogD (pH = 7.4)
2.6044643
Log P
2.6044643
Molar Refractivity
57.5028
Polarizability
23.111126
Polar Surface Area
20.23
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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