Molecule

ID:103304

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂
Molecular Mass
194.27012
Exact Mass
194.13067982
Charge
0
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKey
WFJIVOKAWHGMBH-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1ccc(cc1O)O
Isomeric Smiles
CCCCCCc1c(O)cc(O)cc1
Calculated Properties
Provided by Enamine
CLogP
3.90
H Donor
2
Polar Surface Area
40.46
Rotatable Bonds
5
JChem
Polar Surface Area
40.46
H Donor
2
H Acceptors
2
Rotatable Bonds
5
Lipinski's Rule of Five
true
Log P
4.10
LogD (pH = 5.5)
4.10
LogD (pH = 7.4)
4.10
Acid pKa
9.55
Molar Refractivity
58.07
Polarizability
22.51
LOG S
-3.49
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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