Molecule
ID:60139
General Information
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-2-12-4-10-3-11(5-12)7-13(6-10,8-12)9-14/h10-11,14H,2-9H2,1H3
InChIKey
VNWYCXNTFCFKAT-UHFFFAOYSA-N
Canonic Smiles
CCC12CC3CC(C1)CC(C2)(C3)CO
Isomeric Smiles
C1C2CC3(CC1CC(C2)(C3)CC)CO
Calculated Properties
JChem
Acid pKa
18.472036
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6519282
LogD (pH = 7.4)
2.6519284
Log P
2.6519284
Molar Refractivity
57.5219
Polarizability
23.111126
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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