Molecule

ID:92539

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO
Molecular Mass
169.17938
Exact Mass
169.05276385
Charge
0
InChI
InChI=1S/C11H7NO/c1-2-9-3-5-10(6-4-9)11-7-12-8-13-11/h1,3-8H
InChIKey
CYRYZDZQFDRTHD-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(cc1)c1cnco1
Isomeric Smiles
n1coc(c1)c1ccc(cc1)C#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6331925
LogD (pH = 7.4)
1.6331989
Log P
1.633199
Molar Refractivity
46.9534
Polarizability
19.869106
Polar Surface Area
26.03
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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