Molecule

ID:53145

General Information
Structure
Molecular Formula
C₅H₅ClN₄O₂
Molecular Mass
188.5718
Exact Mass
188.0101031
Charge
0
InChI
InChI=1S/C5H5ClN4O2/c1-2-3(10(11)12)4(6)9-5(7)8-2/h1H3,(H2,7,8,9)
InChIKey
GZVHDXMPPJYNJK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(C)c(c(n1)Cl)[N+](=O)[O-]
Isomeric Smiles
n1c(nc(c(c1Cl)[N+](=O)[O-])C)N
Calculated Properties
JChem
Acid pKa
14.953214
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7951624
LogD (pH = 7.4)
0.7951716
Log P
0.79517174
Molar Refractivity
45.151
Polarizability
15.535242
Polar Surface Area
97.62
Rotatable Bonds
1
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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