Molecule

ID:36627

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃S₂
Molecular Mass
309.36404
Exact Mass
309.02418323
Charge
0
InChI
InChI=1S/C12H11N3O3S2/c13-10(17)6-1-3-7(4-2-6)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
PRPBEFOTEQWZGV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(=O)N)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)N)cc1)S
Calculated Properties
JChem
Acid pKa
5.887399
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.6785927
LogD (pH = 7.4)
-0.18803598
Log P
0.81514543
Molar Refractivity
79.8733
Polarizability
29.896269
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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