Molecule

ID:115357

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₅S
Molecular Mass
401.43626
Exact Mass
401.10454172
Charge
0
InChI
InChI=1S/C19H19N3O5S/c1-11-17-15(19(23)24)9-16(12-4-3-5-14(8-12)27-2)20-18(17)22(21-11)13-6-7-28(25,26)10-13/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,23,24)
InChIKey
QOTUFZGGFFEPFC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1cc(C(=O)O)c2c(n1)n(nc2C)C1CCS(=O)(=O)C1
Isomeric Smiles
c12n(nc(c1c(cc(n2)c1cc(OC)ccc1)C(=O)O)C)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.517464
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.96887976
LogD (pH = 7.4)
-2.3584607
Log P
0.8724962
Molar Refractivity
112.7109
Polarizability
41.476578
Polar Surface Area
111.38
Rotatable Bonds
4
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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