Molecule

ID:50819

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃O
Molecular Mass
183.59504
Exact Mass
183.01993951
Charge
0
InChI
InChI=1S/C7H6ClN3O/c1-4-9-7(12)6-2-5(8)3-11(6)10-4/h2-3H,1H3,(H,9,10,12)
InChIKey
JBSRQIMUOPXPED-UHFFFAOYSA-N
Canonic Smiles
Clc1cn2c(c1)c(=O)[nH]c(n2)C
Isomeric Smiles
n12c(c(=O)[nH]c(n1)C)cc(c2)Cl
Calculated Properties
JChem
Acid pKa
9.410239
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.20074372
LogD (pH = 7.4)
0.19706298
Log P
0.20080148
Molar Refractivity
46.0112
Polarizability
16.534304
Polar Surface Area
46.39
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
No Data Available
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Molecule Details
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References
Bioactivity
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