Molecule

ID:83235

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈Cl₂N₂O₄S
Molecular Mass
395.21672
Exact Mass
393.95818311
Charge
0
InChI
InChI=1S/C16H8Cl2N2O4S/c17-12-4-2-1-3-11(12)14-13(15(18)19-25-14)16(21)24-10-7-5-9(6-8-10)20(22)23/h1-8H
InChIKey
KJDJRVPTUDNZPG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(Cl)nsc1c1ccccc1Cl)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
s1c(c(C(=O)Oc2ccc(cc2)[N+](=O)[O-])c(n1)Cl)c1ccccc1Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.6164765
LogD (pH = 7.4)
5.616477
Log P
5.616477
Molar Refractivity
96.7178
Polarizability
37.04844
Polar Surface Area
85.01
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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