Molecule

ID:67740

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-5-2-1-4-3-6(11)10-7(4)9-5/h1-2H,3H2,(H,9,10,11)
InChIKey
UCWFVLDDBLQHPM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)NC(=O)C2
Isomeric Smiles
c12c(ccc(n1)Cl)CC(=O)N2
Calculated Properties
JChem
Acid pKa
11.688371
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2730559
LogD (pH = 7.4)
1.2730356
Log P
1.2730571
Molar Refractivity
43.6076
Polarizability
15.579023
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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