Molecule

ID:79173

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClN₃O₅
Molecular Mass
349.72588
Exact Mass
349.04654818
Charge
0
InChI
InChI=1S/C15H12ClN3O5/c1-24-11-4-2-3-9(7-11)14(20)17-18-15(21)12-8-10(19(22)23)5-6-13(12)16/h2-8H,1H3,(H,17,20)(H,18,21)
InChIKey
CLKWQNJFLVFLGA-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1cccc(c1)OC)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.530919
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4749684
LogD (pH = 7.4)
2.4749403
Log P
2.4749687
Molar Refractivity
87.2655
Polarizability
32.034824
Polar Surface Area
113.25
Rotatable Bonds
5
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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