Molecule

ID:4587

General Information
Structure
Molecular Formula
C₂₄H₂₄N₄O₂S
Molecular Mass
432.53796
Exact Mass
432.16199703
Charge
0
InChI
InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
InChIKey
GJTCKUKIFXWJKG-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C
Isomeric Smiles
O=S(=O)(NC(C)(C)C)c1ccc(cc1)c1cnc2cccc(c2c1)Nc1ncccc1
Calculated Properties
JChem
Acid pKa
10.139166
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.0371475
LogD (pH = 7.4)
4.4703493
Log P
4.478503
Molar Refractivity
122.6185
Polarizability
50.406322
Polar Surface Area
83.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.99
LOG S
-5.59
Solubility (Water)
1.12e-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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