Molecule

ID:36628

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃S₂
Molecular Mass
309.36404
Exact Mass
309.02418323
Charge
0
InChI
InChI=1S/C12H11N3O3S2/c13-10(17)6-3-1-2-4-7(6)14-9(16)5-8-11(18)15-12(19)20-8/h1-4,8H,5H2,(H2,13,17)(H,14,16)(H,15,18,19)
InChIKey
FJPAEVHLCBQRBC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(=O)N)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(C(=O)N)cccc1)S
Calculated Properties
JChem
Acid pKa
5.838648
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3153229
LogD (pH = 7.4)
0.4493036
Log P
1.4651455
Molar Refractivity
79.8733
Polarizability
29.898073
Polar Surface Area
101.62
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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