Molecule

ID:50318

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O
Molecular Mass
188.26554
Exact Mass
188.12011513
Charge
0
InChI
InChI=1S/C13H16O/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKey
HAGFSCDMVBLDET-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(C1)Cc1ccccc1
Isomeric Smiles
C1(=O)CC(Cc2ccccc2)CCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.353586
LogD (pH = 7.4)
3.353586
Log P
3.353586
Molar Refractivity
57.492
Polarizability
22.585346
Polar Surface Area
17.07
Rotatable Bonds
2
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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