Molecule

ID:131117

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂S₂
Molecular Mass
270.37106
Exact Mass
270.0496697
Charge
0
InChI
InChI=1S/C11H14N2O2S2/c12-9(10(14)15)7-17-11(16)13-6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)
InChIKey
RSTSYGXUDMJEFP-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CSC(=S)NCc1ccccc1
Isomeric Smiles
c1ccc(cc1)CNC(=S)SCC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.2500014
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.44884396
LogD (pH = 7.4)
-0.77773255
Log P
-0.4447633
Molar Refractivity
73.8683
Polarizability
29.232315
Polar Surface Area
75.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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