Molecule

ID:118831

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
ABLXCWZAGVGYGN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)CCc1ccccc1
Isomeric Smiles
C(=O)(C(C)(C)C)CCc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.184725
LogD (pH = 7.4)
4.184725
Log P
4.184725
Molar Refractivity
59.2201
Polarizability
23.32547
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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