Molecule

ID:36218

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2/b8-7+
InChIKey
RAJXSKUOVLPIKF-BQYQJAHWSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)/C=C/c1ccco1
Isomeric Smiles
C(=C\c1occc1)/C(=O)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
15.512724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1204848
LogD (pH = 7.4)
2.1216314
Log P
2.121646
Molar Refractivity
63.9683
Polarizability
23.33504
Polar Surface Area
56.23
Rotatable Bonds
3
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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