Molecule

ID:68214

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₃O₂
Molecular Mass
173.55716
Exact Mass
172.99920406
Charge
0
InChI
InChI=1S/C5H4ClN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
InChIKey
TZEPSUWOCPVNMM-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(n1)C(=O)O)N
Isomeric Smiles
c1(c(ncc(n1)Cl)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.900968
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7837787
LogD (pH = 7.4)
-2.3920577
Log P
0.8210876
Molar Refractivity
39.5084
Polarizability
14.191903
Polar Surface Area
89.1
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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