Molecule

ID:86082

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₃N₂O₅S
Molecular Mass
475.73022
Exact Mass
473.96107557
Charge
0
InChI
InChI=1S/C18H13Cl3N2O5S/c19-15(17(20)21)18(24)22-13-3-1-2-4-14(13)29-8-11-6-12(23(25)26)5-10-7-27-9-28-16(10)11/h1-6H,7-9H2,(H,22,24)
InChIKey
VNCVNJNBDAWROY-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1ccccc1SCc1cc(cc2c1OCOC2)[N+](=O)[O-])Cl)Cl
Isomeric Smiles
[N+](=O)(c1cc(c2c(c1)COCO2)CSc1ccccc1NC(=O)C(=C(Cl)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.006292
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.9561076
LogD (pH = 7.4)
4.9560976
Log P
4.9561076
Molar Refractivity
126.3758
Polarizability
43.22421
Polar Surface Area
93.38
Rotatable Bonds
6
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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