Molecule

ID:134337

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClN₃O₃S
Molecular Mass
429.9198
Exact Mass
429.0913902
Charge
0
InChI
InChI=1S/C21H19N3O3S.ClH/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;/h3-13,24H,1-2H3,(H,22,23);1H
InChIKey
WDISRLXRMMTXEV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C.Cl
Isomeric Smiles
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
10.824813
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4867606
LogD (pH = 7.4)
2.164806
Log P
3.1616213
Molar Refractivity
107.6901
Polarizability
44.860916
Polar Surface Area
80.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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