Molecule

ID:16853

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO
Molecular Mass
197.23254
Exact Mass
197.08406398
Charge
0
InChI
InChI=1S/C13H11NO/c1-3-8-14-10(2)12(9-15)11-6-4-5-7-13(11)14/h1,4-7,9H,8H2,2H3
InChIKey
IXEINIMITYPXLQ-UHFFFAOYSA-N
Canonic Smiles
C#CCn1c2ccccc2c(c1C)C=O
Isomeric Smiles
c12c(c(c(n1CC#C)C)C=O)cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4358306
LogD (pH = 7.4)
2.4358306
Log P
2.4358306
Molar Refractivity
61.3551
Polarizability
23.668783
Polar Surface Area
22.0
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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