Molecule

ID:117324

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₃S
Molecular Mass
263.27246
Exact Mass
263.03646216
Charge
0
InChI
InChI=1S/C11H9N3O3S/c15-9(16)4-8-6-18-11(13-8)14-10(17)7-2-1-3-12-5-7/h1-3,5-6H,4H2,(H,15,16)(H,13,14,17)
InChIKey
XZRGSUFEWYMHNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1cccnc1
Isomeric Smiles
c1(NC(=O)c2cnccc2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.1115391
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8969859
LogD (pH = 7.4)
-2.2052767
Log P
0.5853125
Molar Refractivity
65.0519
Polarizability
24.162548
Polar Surface Area
92.18
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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