Molecule

ID:36624

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S₂
Molecular Mass
323.39062
Exact Mass
323.03983329
Charge
0
InChI
InChI=1S/C13H13N3O3S2/c1-7(17)14-8-2-4-9(5-3-8)15-11(18)6-10-12(19)16-13(20)21-10/h2-5,10H,6H2,1H3,(H,14,17)(H,15,18)(H,16,19,20)
InChIKey
FPBIVTHCUNYPAX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)NC(=O)C)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(NC(=O)C)cc1)S
Calculated Properties
JChem
Acid pKa
5.9287014
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.07614
LogD (pH = 7.4)
0.21050453
Log P
1.2022156
Molar Refractivity
85.6579
Polarizability
31.92305
Polar Surface Area
87.63
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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