Molecule
ID:110013
General Information
Molecular Formula
C₁₂H₂₆O
Molecular Mass
186.33424
Exact Mass
186.19836545
Charge
0
InChI
InChI=1S/C12H26O/c1-4-7-8-11(5-2)9-10-12(13)6-3/h11-13H,4-10H2,1-3H3
InChIKey
ZFVYZHDDIOBINE-UHFFFAOYSA-N
Canonic Smiles
CCCCC(CCC(CC)O)CC
Isomeric Smiles
CCCCC(CC)CCC(O)CC
Calculated Properties
JChem
Acid pKa
18.192142
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.2542815
LogD (pH = 7.4)
4.254282
Log P
4.254282
Molar Refractivity
58.6313
Polarizability
23.4756
Polar Surface Area
20.23
Rotatable Bonds
8
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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