Molecule

ID:69249

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃O₃
Molecular Mass
277.66322
Exact Mass
277.02541881
Charge
0
InChI
InChI=1S/C12H8ClN3O3/c13-11-9(5-3-7-14-11)15-12(17)8-4-1-2-6-10(8)16(18)19/h1-7H,(H,15,17)
InChIKey
JZEBEDCRJXPXIC-UHFFFAOYSA-N
Canonic Smiles
Clc1ncccc1NC(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(cccc1)[N+](=O)[O-])Nc1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
10.2490425
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6116514
LogD (pH = 7.4)
2.6110804
Log P
2.6116643
Molar Refractivity
71.6212
Polarizability
25.940802
Polar Surface Area
85.13
Rotatable Bonds
3
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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