Molecule

ID:112919

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClN₂O₄
Molecular Mass
202.55202
Exact Mass
201.97813427
Charge
0
InChI
InChI=1S/C6H3ClN2O4/c7-5-1-3(6(10)11)4(2-8-5)9(12)13/h1-2H,(H,10,11)
InChIKey
YIKBSICAFIIUER-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(c(C(=O)O)cc(nc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.72891
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5935129
LogD (pH = 7.4)
-2.1162317
Log P
1.1773623
Molar Refractivity
43.3439
Polarizability
15.914141
Polar Surface Area
93.33
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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