Molecule

ID:60469

General Information
Structure
Molecular Formula
C₁₈H₁₈Cl₂N₆O₂S
Molecular Mass
453.34552
Exact Mass
452.05890021
Charge
0
InChI
InChI=1S/C18H18Cl2N6O2S/c1-28-15-5-3-2-4-13(15)22-9-16-24-25-18(29-10-17(27)23-21)26(16)14-7-6-11(19)8-12(14)20/h2-8,22H,9-10,21H2,1H3,(H,23,27)
InChIKey
MDZLLWAKOAIQGP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccc(cc1Cl)Cl)CNc1ccccc1OC
Isomeric Smiles
n1(c(nnc1CNc1c(OC)cccc1)SCC(=O)NN)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.13307
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.2401102
LogD (pH = 7.4)
2.2440715
Log P
2.2442
Molar Refractivity
129.1995
Polarizability
44.8186
Polar Surface Area
107.09
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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