Molecule

ID:51313

General Information
Structure
MolImage
Molecular Formula
C₄H₆ClN₃O₂
Molecular Mass
163.56234
Exact Mass
163.01485413
Charge
0
InChI
InChI=1S/C4H5N3O2.ClH/c8-4(9)3-7-2-1-5-6-7;/h1-2H,3H2,(H,8,9);1H
InChIKey
UIAZPFNKUUABPX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccnn1.Cl
Isomeric Smiles
n1n(CC(=O)O)ccn1.Cl
Calculated Properties
JChem
Acid pKa
3.0560868
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9179094
LogD (pH = 7.4)
-3.970035
Log P
-0.50178665
Molar Refractivity
39.403
Polarizability
10.6348295
Polar Surface Area
68.01
Rotatable Bonds
2
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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