Molecule

ID:16078

General Information
Structure
MolImage
Molecular Formula
C₅H₈ClN₃O₂
Molecular Mass
177.58892
Exact Mass
177.03050419
Charge
0
InChI
InChI=1S/C5H7N3O2.ClH/c1-4(5(9)10)8-3-6-2-7-8;/h2-4H,1H3,(H,9,10);1H
InChIKey
SARYQFBPYCQDCA-UHFFFAOYSA-N
Canonic Smiles
CC(n1cncn1)C(=O)O.Cl
Isomeric Smiles
n1(C(C(=O)O)C)ncnc1.Cl
Calculated Properties
JChem
Acid pKa
3.2901528
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5607
LogD (pH = 7.4)
-3.6920273
Log P
-0.5798212
Molar Refractivity
44.714
Polarizability
12.432853
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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