Molecule

ID:79161

General Information
Structure
Molecular Formula
C₁₄H₉Cl₂N₃O₄
Molecular Mass
354.14496
Exact Mass
352.99701114
Charge
0
InChI
InChI=1S/C14H9Cl2N3O4/c15-9-3-1-8(2-4-9)13(20)17-18-14(21)11-7-10(19(22)23)5-6-12(11)16/h1-7H,(H,17,20)(H,18,21)
InChIKey
XBKNLDMWMOUDNH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.53248
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2366843
LogD (pH = 7.4)
3.2366564
Log P
3.2366848
Molar Refractivity
85.6071
Polarizability
31.433723
Polar Surface Area
104.02
Rotatable Bonds
4
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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