Molecule

ID:39582

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃O₂
Molecular Mass
223.61584
Exact Mass
223.01485413
Charge
0
InChI
InChI=1S/C9H6ClN3O2/c10-7-2-1-6(5-9(7)13(14)15)8-3-4-11-12-8/h1-5H,(H,11,12)
InChIKey
VRIZLQCYTFMVBD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)c1ccn[nH]1
Isomeric Smiles
c1(ccc(cc1[N+](=O)[O-])c1[nH]ncc1)Cl
Calculated Properties
JChem
Acid pKa
13.501939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3885353
LogD (pH = 7.4)
2.3886828
Log P
2.3886852
Molar Refractivity
56.8886
Polarizability
21.86077
Polar Surface Area
74.5
Rotatable Bonds
2
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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