Molecule

ID:4742

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂ClN₃O₂S
Molecular Mass
427.94698
Exact Mass
427.11212564
Charge
0
InChI
InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
InChIKey
VZSMTBLDWPKVRW-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
Isomeric Smiles
CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
13.18781
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.727908
LogD (pH = 7.4)
4.8480463
Log P
4.9262447
Molar Refractivity
127.7274
Polarizability
47.54908
Polar Surface Area
88.2
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.16
LOG S
-5.74
Solubility (Water)
7.83e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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