Molecule

ID:75434

General Information
Structure
Molecular Formula
C₁₇H₂₀N₂O₇S
Molecular Mass
396.4149
Exact Mass
396.09912199
Charge
0
InChI
InChI=1S/C17H20N2O7S/c1-10-3-5-12(6-4-10)27(23,24)25-9-14-13(20)7-15(26-14)19-8-11(2)16(21)18-17(19)22/h3-6,8,13-15,20H,7,9H2,1-2H3,(H,18,21,22)/t13-,14+,15?/m1/s1
InChIKey
RSEWNGNFIIXLHN-GNXJLENFSA-N
Canonic Smiles
O[C@@H]1CC(O[C@H]1COS(=O)(=O)c1ccc(cc1)C)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
n1(C2O[C@@H](COS(=O)(=O)c3ccc(cc3)C)[C@@H](C2)O)c(=O)[nH]c(=O)c(c1)C
Calculated Properties
JChem
Acid pKa
9.960286
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4450432
LogD (pH = 7.4)
1.443878
Log P
1.4450581
Molar Refractivity
93.3547
Polarizability
37.543415
Polar Surface Area
122.24
Rotatable Bonds
5
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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