Molecule
ID:121984
General Information
Molecular Formula
C₂₅H₂₂N₂O₆S₄
Molecular Mass
574.71198
Exact Mass
574.03607043
Charge
0
InChI
InChI=1S/C25H22N2O6S4/c1-25(2,9-17(28)26-21-19(23(30)31)13(11-36-21)15-5-3-7-34-15)10-18(29)27-22-20(24(32)33)14(12-37-22)16-6-4-8-35-16/h3-8,11-12H,9-10H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKey
YUHQZBFHEDBIRV-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(CC(=O)Nc1scc(c1C(=O)O)c1cccs1)(C)C)Nc1scc(c1C(=O)O)c1cccs1
Isomeric Smiles
c1(c(scc1c1sccc1)NC(=O)CC(CC(=O)Nc1c(c(cs1)c1sccc1)C(=O)O)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4009707
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
3.264795
LogD (pH = 7.4)
0.24907093
Log P
6.8585443
Molar Refractivity
144.8123
Polarizability
56.54371
Polar Surface Area
132.8
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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