Molecule

ID:55063

General Information
Structure
MolImage
Molecular Formula
C₄H₇ClN₄O₂
Molecular Mass
178.57698
Exact Mass
178.02575316
Charge
0
InChI
InChI=1S/C4H6N4O2.ClH/c1-10-3(9)2-6-4(5)8-7-2;/h1H3,(H3,5,6,7,8);1H
InChIKey
MGRNUMFYRVKLEO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c(n1)N.Cl
Isomeric Smiles
c1(nc([nH]n1)N)C(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
7.1326456
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.11133691
LogD (pH = 7.4)
-0.53440446
Log P
-0.10147096
Molar Refractivity
34.7794
Polarizability
12.020895
Polar Surface Area
93.89
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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