Molecule

ID:28147

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂O₃S
Molecular Mass
328.38554
Exact Mass
328.08816338
Charge
0
InChI
InChI=1S/C17H16N2O3S/c20-16(21)12-23-17-18-14-8-4-5-9-15(14)19(17)10-11-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKey
QYALXCFTRUHOKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1CCOc1ccccc1)cccc2
Isomeric Smiles
c1(nc2c(n1CCOc1ccccc1)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.512264
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8778366
LogD (pH = 7.4)
0.33879638
Log P
2.876431
Molar Refractivity
88.8818
Polarizability
35.777542
Polar Surface Area
64.35
Rotatable Bonds
7
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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