Molecule

ID:64953

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O
Molecular Mass
181.57916
Exact Mass
181.00428944
Charge
0
InChI
InChI=1S/C7H4ClN3O/c8-5-2-1-4-6(11-5)7(12)10-3-9-4/h1-3H,(H,9,10,12)
InChIKey
YAALXPGJSHTRFX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)c(=O)[nH]cn2
Isomeric Smiles
[nH]1cnc2c(c1=O)nc(cc2)Cl
Calculated Properties
JChem
Acid pKa
9.2658615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7170015
LogD (pH = 7.4)
0.7119715
Log P
0.71714157
Molar Refractivity
46.2366
Polarizability
16.133953
Polar Surface Area
54.35
Rotatable Bonds
0
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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