Molecule

ID:5215

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₄S
Molecular Mass
349.40476
Exact Mass
349.1096271
Charge
0
InChI
InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
InChIKey
ITYCDQJBLCTIID-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
10.401922
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7351103
LogD (pH = 7.4)
1.8158343
Log P
1.8173838
Molar Refractivity
91.4379
Polarizability
35.359215
Polar Surface Area
97.39
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-4.06
Solubility (Water)
3.08e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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