Molecule

ID:119620

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂O₇S
Molecular Mass
422.45218
Exact Mass
422.11477205
Charge
0
InChI
InChI=1S/C19H22N2O7S/c1-12-2-8-15(9-3-12)29(27,28)21-17(11-22)18(24)20-16(19(25)26)10-13-4-6-14(23)7-5-13/h2-9,16-17,21-23H,10-11H2,1H3,(H,20,24)(H,25,26)/t16-,17-/m0/s1
InChIKey
NLJRARZQPGDYSK-IRXDYDNUSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CO)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.103287
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.235178
LogD (pH = 7.4)
-2.3323197
Log P
1.1324537
Molar Refractivity
104.1733
Polarizability
41.07996
Polar Surface Area
153.03
Rotatable Bonds
8
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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