Molecule

ID:11211

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S₂
Molecular Mass
240.30202
Exact Mass
240.00271951
Charge
0
InChI
InChI=1S/C9H8N2O2S2/c10-5-1-2-6-7(3-5)15-9(11-6)14-4-8(12)13/h1-3H,4,10H2,(H,12,13)
InChIKey
VXVTVIBHOKJWBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(s1)cc(cc2)N
Isomeric Smiles
c1(nc2c(s1)cc(N)cc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.34358
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49701685
LogD (pH = 7.4)
-1.2278249
Log P
1.5012734
Molar Refractivity
60.2935
Polarizability
24.039715
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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