Molecule

ID:21470

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₃O₂
Molecular Mass
173.55716
Exact Mass
172.99920406
Charge
0
InChI
InChI=1S/C5H4ClN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
InChIKey
GILTXHIJUUIMPI-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1(cnc(c(c1)[N+](=O)[O-])N)Cl
Calculated Properties
JChem
Acid pKa
15.97413
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.715132
LogD (pH = 7.4)
1.7151338
Log P
1.7151338
Molar Refractivity
40.0403
Polarizability
14.509037
Polar Surface Area
82.05
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
No Data Available
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Molecule Details
References
Bioactivity
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