Molecule

ID:74367

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₃S
Molecular Mass
303.33632
Exact Mass
303.06776229
Charge
0
InChI
InChI=1S/C14H13N3O3S/c1-9(18)16-10-6-7-14(12(8-10)17(19)20)21-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3,(H,16,18)
InChIKey
GCQOIFOJPTWEEO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1N
Isomeric Smiles
Nc1c(cccc1)Sc1ccc(cc1[N+](=O)[O-])NC(=O)C
Calculated Properties
JChem
Acid pKa
13.740067
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.50976
LogD (pH = 7.4)
2.510751
Log P
2.510764
Molar Refractivity
85.6302
Polarizability
30.864008
Polar Surface Area
100.94
Rotatable Bonds
4
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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