Molecule

ID:114813

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₄O₂
Molecular Mass
188.5718
Exact Mass
188.0101031
Charge
0
InChI
InChI=1S/C5H5ClN4O2/c1-7-4-3(10(11)12)2-8-5(6)9-4/h2H,1H3,(H,7,8,9)
InChIKey
POTFNHOCCZSOOA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(nc1NC)Cl
Isomeric Smiles
n1c(c([N+](=O)[O-])cnc1Cl)NC
Calculated Properties
JChem
Acid pKa
14.773776
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6155056
LogD (pH = 7.4)
1.6155056
Log P
1.6155057
Molar Refractivity
45.0487
Polarizability
15.630402
Polar Surface Area
80.95
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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