Molecule

ID:90690

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClN₃O₃
Molecular Mass
225.58866
Exact Mass
224.99411868
Charge
0
InChI
InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
InChIKey
URDYTQYZXZKBQT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2c(=O)nc[nH]c2cc1Cl
Isomeric Smiles
[nH]1cnc(=O)c2cc(c(cc12)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.826767
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7844417
LogD (pH = 7.4)
1.6563213
Log P
1.7863815
Molar Refractivity
54.5955
Polarizability
19.172955
Polar Surface Area
87.28
Rotatable Bonds
1
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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