Molecule

ID:78744

General Information
Structure
Molecular Formula
C₁₅H₁₄ClN₃O₅S
Molecular Mass
383.80676
Exact Mass
383.03426924
Charge
0
InChI
InChI=1S/C15H14ClN3O5S/c1-9-7-11(17-10(2)20)3-6-14(9)18-25(23,24)12-4-5-13(16)15(8-12)19(21)22/h3-8,18H,1-2H3,(H,17,20)
InChIKey
WCXONPIOGGKZTI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)C)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Nc1c(cc(cc1)NC(=O)C)C
Calculated Properties
JChem
Acid pKa
7.7138505
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7537282
LogD (pH = 7.4)
2.607613
Log P
2.7560718
Molar Refractivity
94.9239
Polarizability
35.7624
Polar Surface Area
121.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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