Molecule

ID:86588

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₁Cl₃N₄O₂S
Molecular Mass
453.72954
Exact Mass
451.96682965
Charge
0
InChI
InChI=1S/C18H11Cl3N4O2S/c19-13-3-1-11(2-4-13)10-28-18-22-6-5-14(24-18)9-23-27-17(26)12-7-15(20)25-16(21)8-12/h1-9H,10H2
InChIKey
RAIXIVCKJURNDY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSc1nccc(n1)/C=N/OC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)O/N=C/c1ccnc(n1)SCc1ccc(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
6.6058297
LogD (pH = 7.4)
6.605842
Log P
6.6058426
Molar Refractivity
114.3116
Polarizability
42.739372
Polar Surface Area
77.33
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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