Molecule

ID:85898

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃O₅
Molecular Mass
247.59264
Exact Mass
246.99959799
Charge
0
InChI
InChI=1S/C7H6ClN3O5/c8-3-5(9)10-16-7(12)4-1-2-6(15-4)11(13)14/h1-2H,3H2,(H2,9,10)
InChIKey
ALIBWHLCRLFOGL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(o1)C(=O)O/N=C(/CCl)\N
Isomeric Smiles
[N+](=O)(c1ccc(o1)C(=O)O/N=C(\N)/CCl)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.86013657
LogD (pH = 7.4)
0.8602892
Log P
0.8602912
Molar Refractivity
51.9538
Polarizability
19.48339
Polar Surface Area
123.64
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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