Molecule

ID:4972

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅Cl₂N₃O₅S
Molecular Mass
480.3212
Exact Mass
479.01094696
Charge
0
InChI
InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
InChIKey
KOKQLKWXOFRTHE-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(oc2c(c1)c1ccc(nc1)OC)NS(=O)(=O)c1cc(Cl)ccc1Cl
Isomeric Smiles
c1cc(cc(c1Cl)S(=O)(=O)Nc1nc2cc(cc(c2o1)c1cnc(cc1)OC)OC)Cl
Calculated Properties
JChem
Acid pKa
6.5768223
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.3774643
LogD (pH = 7.4)
3.769816
Log P
4.408538
Molar Refractivity
114.8574
Polarizability
47.586605
Polar Surface Area
103.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.46
LOG S
-4.31
Solubility (Water)
2.37e-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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