Molecule

ID:14447

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₄S
Molecular Mass
309.3409
Exact Mass
309.07832698
Charge
0
InChI
InChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18)
InChIKey
VZPHXKVSMQQSEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1[nH]cnc1
Isomeric Smiles
c1(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.070984
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.38760483
LogD (pH = 7.4)
-1.2420021
Log P
-0.36043462
Molar Refractivity
75.7283
Polarizability
29.90498
Polar Surface Area
112.15
Rotatable Bonds
5
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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