Molecule

ID:10918

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃S
Molecular Mass
279.31492
Exact Mass
279.06776229
Charge
0
InChI
InChI=1S/C12H13N3O3S/c1-2-15-11(8-3-5-9(16)6-4-8)13-14-12(15)19-7-10(17)18/h3-6,16H,2,7H2,1H3,(H,17,18)
InChIKey
JPHLVCJUPFHPGB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(SCC(=O)O)nnc1c1ccc(cc1)O
Isomeric Smiles
n1nc(n(c1c1ccc(cc1)O)CC)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7945435
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.036085945
LogD (pH = 7.4)
-1.5950185
Log P
1.6751297
Molar Refractivity
84.4212
Polarizability
28.038454
Polar Surface Area
88.24
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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