Molecule

ID:114222

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClN₃O₂
Molecular Mass
235.62654
Exact Mass
235.01485413
Charge
0
InChI
InChI=1S/C10H6ClN3O2/c11-10-6-5-8(12-13-10)7-3-1-2-4-9(7)14(15)16/h1-6H
InChIKey
MPEMOZHKVDQIOQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c2nnc(cc2)Cl)cccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.573085
LogD (pH = 7.4)
2.573085
Log P
2.573085
Molar Refractivity
61.7194
Polarizability
23.326641
Polar Surface Area
71.6
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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