Molecule

ID:5574

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₃S
Molecular Mass
383.46404
Exact Mass
383.13036255
Charge
0
InChI
InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)
InChIKey
MPTWCWHNLVMCRW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCCNc2ccncc2)cc(c1)NS(=O)(=O)c1ccccc1
Isomeric Smiles
n1ccc(cc1)NCCOc1cc(cc(c1)C)NS(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.679665
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8876519
LogD (pH = 7.4)
1.8603315
Log P
1.8395278
Molar Refractivity
106.5205
Polarizability
41.143066
Polar Surface Area
80.32
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.09
LOG S
-5.87
Solubility (Water)
5.72e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation