Molecule

ID:63390

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O₂
Molecular Mass
197.57856
Exact Mass
196.99920406
Charge
0
InChI
InChI=1S/C7H4ClN3O2/c8-5-3-1-4(7(12)13)11-6(3)10-2-9-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
NXTZXTJRFVPNNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ncnc2Cl
Isomeric Smiles
c1nc(Cl)c2cc(C(=O)O)[nH]c2n1
Calculated Properties
JChem
Acid pKa
3.2769635
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.99356127
LogD (pH = 7.4)
-2.415019
Log P
-0.0026761242
Molar Refractivity
46.7612
Polarizability
17.493784
Polar Surface Area
78.87
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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