Molecule

ID:78457

General Information
Structure
MolImage
Molecular Formula
CH₆ClN₃O
Molecular Mass
111.53084
Exact Mass
111.01993951
Charge
0
InChI
InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H
InChIKey
XHQYBDSXTDXSHY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)N.Cl
Isomeric Smiles
NNC(=O)N.Cl
Calculated Properties
JChem
Acid pKa
12.845258
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.6619806
LogD (pH = 7.4)
-1.6603328
Log P
-1.6603096
Molar Refractivity
17.6267
Polarizability
6.4545155
Polar Surface Area
81.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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