Molecule

ID:86517

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂N₃O₃S
Molecular Mass
422.28512
Exact Mass
421.00546765
Charge
0
InChI
InChI=1S/C18H13Cl2N3O3S/c1-10-3-2-4-13(19)12(10)8-17-22-15(9-27-17)18(24)21-11-5-6-14(20)16(7-11)23(25)26/h2-7,9H,8H2,1H3,(H,21,24)
InChIKey
ODONYYCPHPQEIU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1csc(n1)Cc1c(C)cccc1Cl)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)c1csc(n1)Cc1c(cccc1Cl)C)Cl)[O-]
Calculated Properties
JChem
Acid pKa
8.137994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.727723
LogD (pH = 7.4)
5.6596947
Log P
5.728673
Molar Refractivity
107.566
Polarizability
39.610256
Polar Surface Area
87.81
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
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Molecule Details
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References
Bioactivity
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