Molecule

ID:31225

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S₂
Molecular Mass
240.30202
Exact Mass
240.00271951
Charge
0
InChI
InChI=1S/C9H8N2O2S2/c10-9-11-8(5-2-1-3-14-5)6(15-9)4-7(12)13/h1-3H,4H2,(H2,10,11)(H,12,13)
InChIKey
DSGCQCIYLMWRBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1cccs1)N
Isomeric Smiles
c1(c(sc(n1)N)CC(=O)O)c1sccc1
Calculated Properties
JChem
Acid pKa
4.5953426
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9419073
LogD (pH = 7.4)
-0.802011
Log P
1.7377256
Molar Refractivity
58.1859
Polarizability
23.105892
Polar Surface Area
76.21
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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