Molecule

ID:115360

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₄S₂
Molecular Mass
377.438
Exact Mass
377.05039798
Charge
0
InChI
InChI=1S/C16H15N3O4S2/c1-9-14-11(16(20)21)7-12(13-3-2-5-24-13)17-15(14)19(18-9)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21)
InChIKey
PSBLLYMGWMMBQB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)c1cccs1
Isomeric Smiles
c12n(nc(c1c(cc(n2)c1sccc1)C(=O)O)C)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.513857
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.0368801
LogD (pH = 7.4)
-2.4245298
Log P
0.8086732
Molar Refractivity
103.1376
Polarizability
37.655373
Polar Surface Area
102.15
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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