Molecule

ID:84468

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₄
Molecular Mass
257.63052
Exact Mass
257.02033343
Charge
0
InChI
InChI=1S/C9H8ClN3O4/c10-5-8(11)12-17-9(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,11,12)
InChIKey
HAWHYMHYQVGJLR-UHFFFAOYSA-N
Canonic Smiles
ClC/C(=N/OC(=O)c1ccc(cc1)[N+](=O)[O-])/N
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)O/N=C(\N)/CCl)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7105801
LogD (pH = 7.4)
1.7107513
Log P
1.7107536
Molar Refractivity
60.3096
Polarizability
22.36416
Polar Surface Area
110.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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