Molecule

ID:72735

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₃S
Molecular Mass
316.37484
Exact Mass
316.08816338
Charge
0
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
InChIKey
BQSJTQLCZDPROO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(ccc(c1)c1sc(c(n1)C)C(=O)O)OCC(C)C)C#N
Calculated Properties
JChem
LogD (pH = 7.4)
0.06
LogD (pH = 5.5)
1.13
Log P
3.52
Rotatable Bonds
5
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.07
Polar Surface Area
83.21
Polarizability
33.84
Molar Refractivity
93.93
LOG S
-4.63
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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