Molecule

ID:4921

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅Cl₂N₃O₄S
Molecular Mass
464.3218
Exact Mass
463.01603234
Charge
0
InChI
InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
InChIKey
GAYYMURZGLJDCT-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(oc2c(c1)c1cccc(c1)N)NS(=O)(=O)c1cc(Cl)ccc1Cl
Isomeric Smiles
c1cc(cc(c1Cl)S(=O)(=O)Nc1nc2cc(cc(c2o1)c1cc(ccc1)N)OC)Cl
Calculated Properties
JChem
Acid pKa
6.577316
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.324118
LogD (pH = 7.4)
3.7219431
Log P
4.3604984
Molar Refractivity
114.938
Polarizability
47.070324
Polar Surface Area
107.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.66
LOG S
-4.57
Solubility (Water)
1.24e-02 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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