Molecule

ID:91817

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₄O₂
Molecular Mass
188.5718
Exact Mass
188.0101031
Charge
0
InChI
InChI=1S/C5H5ClN4O2/c1-2-3(10(11)12)4(7)9-5(6)8-2/h1H3,(H2,7,8,9)
InChIKey
ZBYYVBFAHVINCE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(C)c(c(n1)N)[N+](=O)[O-]
Isomeric Smiles
n1c(nc(c(c1C)[N+](=O)[O-])N)Cl
Calculated Properties
JChem
Acid pKa
15.3414
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4451698
LogD (pH = 7.4)
1.4451717
Log P
1.4451717
Molar Refractivity
45.151
Polarizability
15.562377
Polar Surface Area
97.62
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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