Molecule

ID:83089

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂N₃O₃
Molecular Mass
326.13486
Exact Mass
325.00209652
Charge
0
InChI
InChI=1S/C13H9Cl2N3O3/c14-8-2-1-3-9(6-8)16-13(19)17-10-4-5-11(15)12(7-10)18(20)21/h1-7H,(H2,16,17,19)
InChIKey
AUQYCOQTHNMVJU-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)Cl)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)Nc1cccc(c1)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.224294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.266728
LogD (pH = 7.4)
4.266667
Log P
4.266729
Molar Refractivity
82.9871
Polarizability
29.851288
Polar Surface Area
86.95
Rotatable Bonds
3
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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