Molecule

ID:89855

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂O
Molecular Mass
229.06274
Exact Mass
227.98571818
Charge
0
InChI
InChI=1S/C9H6Cl2N2O/c1-5(14)13-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3,(H,13,14)
InChIKey
OGBMKMYVARFJGF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)c(c(c1)Cl)NC(=O)C
Isomeric Smiles
Clc1cc(cc(c1NC(=O)C)Cl)C#N
Calculated Properties
JChem
Acid pKa
11.750122
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2751415
LogD (pH = 7.4)
2.2751234
Log P
2.2751417
Molar Refractivity
56.2522
Polarizability
20.902645
Polar Surface Area
52.89
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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