Molecule

ID:34976

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O₄
Molecular Mass
219.58254
Exact Mass
219.00468337
Charge
0
InChI
InChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
ARQFVRQZKJYVKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(n(n1)CC(=O)O)C)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.544302
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5143642
LogD (pH = 7.4)
-2.2843392
Log P
1.2171369
Molar Refractivity
57.6345
Polarizability
17.312922
Polar Surface Area
98.26
Rotatable Bonds
3
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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