Molecule

ID:50324

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O
Molecular Mass
188.26554
Exact Mass
188.12011513
Charge
0
InChI
InChI=1S/C13H16O/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12/h5-8,12H,2-4,9H2,1H3
InChIKey
FRQUGZXADTWFGO-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(C1)c1ccc(cc1)C
Isomeric Smiles
C1(c2ccc(cc2)C)CC(=O)CCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4224386
LogD (pH = 7.4)
3.4224386
Log P
3.4224386
Molar Refractivity
57.9322
Polarizability
22.504751
Polar Surface Area
17.07
Rotatable Bonds
1
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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