Molecule

ID:113724

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂S₂
Molecular Mass
285.3857
Exact Mass
285.06056874
Charge
0
InChI
InChI=1S/C11H15N3O2S2/c1-7(2)6-13-18(15,16)8-3-4-9-10(5-8)17-11(12)14-9/h3-5,7,13H,6H2,1-2H3,(H2,12,14)
InChIKey
WYHKPXKPFLRCTR-UHFFFAOYSA-N
Canonic Smiles
CC(CNS(=O)(=O)c1ccc2c(c1)sc(n2)N)C
Isomeric Smiles
S(=O)(=O)(c1cc2sc(nc2cc1)N)NCC(C)C
Calculated Properties
JChem
Acid pKa
9.92544
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0328755
LogD (pH = 7.4)
2.0415337
Log P
2.042806
Molar Refractivity
72.1012
Polarizability
29.414663
Polar Surface Area
85.08
Rotatable Bonds
3
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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