Molecule
ID:86183
General Information
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-14H,2,5-6,9-10H2
InChIKey
QDYKZBKCLHBUHU-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)C1CCCCC1
Isomeric Smiles
OC(c1ccccc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
14.227096
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3799465
LogD (pH = 7.4)
3.3799462
Log P
3.3799465
Molar Refractivity
58.2891
Polarizability
23.131895
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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