Molecule

ID:87276

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O
Molecular Mass
178.27072
Exact Mass
178.1357652
Charge
0
InChI
InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
InChIKey
CKGWFZQGEQJZIL-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1O)C
Isomeric Smiles
Oc1cc(ccc1CCCCC)C
Calculated Properties
JChem
LogD (pH = 7.4)
4.47
LogD (pH = 5.5)
4.47
Log P
4.47
Rotatable Bonds
4
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.39
Polar Surface Area
20.23
Polarizability
22.14
Molar Refractivity
56.53
LOG S
-3.88
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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