Molecule

ID:4815

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₂S
Molecular Mass
344.4313
Exact Mass
344.1306969
Charge
0
InChI
InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)
InChIKey
KFJCXIOVAGJCKB-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1cc(cc2)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
Isomeric Smiles
O=S(=O)(NC(C)(C)C)c1ccc(cc1)c1cc2c(N)n[nH]c2cc1
Calculated Properties
JChem
Acid pKa
10.161814
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.5915473
LogD (pH = 7.4)
2.592051
Log P
2.592731
Molar Refractivity
97.0834
Polarizability
39.367813
Polar Surface Area
100.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.75
LOG S
-4.69
Solubility (Water)
6.96e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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