Molecule

ID:83689

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₂N₂O₄
Molecular Mass
341.1462
Exact Mass
340.00176217
Charge
0
InChI
InChI=1S/C14H10ClN2.ClHO4/c15-12-6-4-11(5-7-12)13-8-10-17-9-2-1-3-14(17)16-13;2-1(3,4)5/h1-10H;(H,2,3,4,5)/q+1;/p-1
InChIKey
IEDRINFQHLYWPO-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.Clc1ccc(cc1)c1cc[n+]2c(n1)cccc2
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
19.0252
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.9829322
LogD (pH = 7.4)
0.9829322
Log P
0.9829322
Molar Refractivity
69.8484
Polarizability
27.753244
Polar Surface Area
16.99
Rotatable Bonds
1
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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