Molecule

ID:59288

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClN₃O₂
Molecular Mass
175.57304
Exact Mass
175.01485413
Charge
0
InChI
InChI=1S/C5H6ClN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9)
InChIKey
UYZDCYGGFIDYCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(n[nH]1)Cl
Isomeric Smiles
Clc1nc([nH]n1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0080094
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.008793
LogD (pH = 7.4)
-3.0672295
Log P
0.447388
Molar Refractivity
39.7521
Polarizability
14.542711
Polar Surface Area
78.87
Rotatable Bonds
3
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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