Molecule

ID:79395

General Information
Structure
MolImage
Molecular Formula
C₁₈H₉Cl₃N₄O₁₀S
Molecular Mass
579.70886
Exact Mass
577.91049655
Charge
0
InChI
InChI=1S/C18H9Cl3N4O10S/c19-12-5-9(23(26)27)1-3-16(12)34-11-7-13(20)18(14(21)8-11)36(32,33)22-35-17-4-2-10(24(28)29)6-15(17)25(30)31/h1-8,22H
InChIKey
ORHGGQOFCTZKQD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1Oc1cc(Cl)c(c(c1)Cl)S(=O)(=O)NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1Cl)Oc1ccc(cc1Cl)[N+](=O)[O-])Cl)NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.6528125
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
5.7653847
LogD (pH = 7.4)
6.2936487
Log P
5.7443876
Molar Refractivity
126.8697
Polarizability
48.135162
Polar Surface Area
202.09
Rotatable Bonds
8
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
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Molecule Details
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References
Bioactivity
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