Molecule

ID:86301

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₄
Molecular Mass
257.63052
Exact Mass
257.02033343
Charge
0
InChI
InChI=1S/C9H8ClN3O4/c10-5-8(14)11-12-9(15)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,11,14)(H,12,15)
InChIKey
NKMWKOXDTKJWLV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1)C(=O)NNC(=O)CCl)[O-]
Calculated Properties
JChem
Acid pKa
6.9730525
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6990557
LogD (pH = 7.4)
0.2623224
Log P
0.71176475
Molar Refractivity
60.0802
Polarizability
22.003866
Polar Surface Area
104.02
Rotatable Bonds
4
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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