Molecule

ID:43113

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Cl₂N₂O₄
Molecular Mass
355.17278
Exact Mass
354.01741223
Charge
0
InChI
InChI=1S/C15H12Cl2N2O4/c1-9(20)18-14-7-15(13(17)6-12(14)16)23-8-10-2-4-11(5-3-10)19(21)22/h2-7H,8H2,1H3,(H,18,20)
InChIKey
HBKZWJNBWLBBBP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(OCc2ccc(cc2)[N+](=O)[O-])c(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(c(c1)OCc1ccc(cc1)[N+](=O)[O-])Cl)Cl)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.633751
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9258316
LogD (pH = 7.4)
3.9258292
Log P
3.9258316
Molar Refractivity
88.9311
Polarizability
33.070568
Polar Surface Area
84.15
Rotatable Bonds
5
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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