Molecule

ID:79206

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₄
Molecular Mass
257.63052
Exact Mass
257.02033343
Charge
0
InChI
InChI=1S/C9H8ClN3O4/c1-5(14)11-12-9(15)7-4-6(13(16)17)2-3-8(7)10/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKey
UIOJAVUNWYUVOQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)C)Cl)[O-]
Calculated Properties
JChem
Acid pKa
8.715364
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7782314
LogD (pH = 7.4)
0.76033765
Log P
0.7784656
Molar Refractivity
60.1318
Polarizability
22.066442
Polar Surface Area
104.02
Rotatable Bonds
3
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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