Molecule

ID:63587

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-4-1-6-5(9-3-4)2-7(11)10-6/h1,3H,2H2,(H,10,11)
InChIKey
QKOHTVGXLOSROT-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2NC(=O)Cc2nc1
Isomeric Smiles
c12ncc(Cl)cc1NC(=O)C2
Calculated Properties
JChem
Acid pKa
11.784999
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8441978
LogD (pH = 7.4)
0.8442544
Log P
0.84427273
Molar Refractivity
41.8608
Polarizability
15.532766
Polar Surface Area
41.99
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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