Molecule

ID:67954

General Information
Structure
MolImage
Molecular Formula
C₄H₆ClN₃O₂
Molecular Mass
163.56234
Exact Mass
163.01485413
Charge
0
InChI
InChI=1S/C4H4ClN3O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H3,6,7,8,9);1H2
InChIKey
KBQIJULVUFJCMD-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(Cl)nc(n1)N.O
Isomeric Smiles
c1(nc(cc(n1)Cl)O)N.O
Calculated Properties
JChem
Acid pKa
11.630182
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0146967
LogD (pH = 7.4)
1.0146842
Log P
1.0147096
Molar Refractivity
35.5292
Polarizability
12.373084
Polar Surface Area
72.03
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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