Molecule

ID:82991

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆Cl₂N₄O₄S
Molecular Mass
467.32574
Exact Mass
466.02693137
Charge
0
InChI
InChI=1S/C19H16Cl2N4O4S/c20-13-1-3-15-17(11-13)22-6-5-18(15)23-7-9-24(10-8-23)30(28,29)14-2-4-16(21)19(12-14)25(26)27/h1-6,11-12H,7-10H2
InChIKey
MUPDRFKGMXBSQZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nccc2N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
S(=O)(=O)(N1CCN(c2c3c(ncc2)cc(cc3)Cl)CC1)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.8855293
LogD (pH = 7.4)
3.879455
Log P
4.0705967
Molar Refractivity
115.4135
Polarizability
45.29884
Polar Surface Area
99.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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