Molecule

ID:91022

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O
Molecular Mass
188.26554
Exact Mass
188.12011513
Charge
0
InChI
InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey
CUYLPYBYCYQGCE-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCCC1Cc1ccccc1
Isomeric Smiles
O=C1C(Cc2ccccc2)CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.609553
LogD (pH = 7.4)
3.609553
Log P
3.609553
Molar Refractivity
57.5179
Polarizability
22.585285
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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