Molecule

ID:82633

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂Cl₄N₄S
Molecular Mass
482.21308
Exact Mass
479.95367812
Charge
0
InChI
InChI=1S/C20H12Cl4N4S/c21-15-2-1-3-16(22)14(15)10-29-20-25-9-8-17(27-20)12-4-6-13(7-5-12)28-11-26-18(23)19(28)24/h1-9,11H,10H2
InChIKey
SZVKJXSKRKNXRI-UHFFFAOYSA-N
Canonic Smiles
Clc1c(Cl)ncn1c1ccc(cc1)c1ccnc(n1)SCc1c(Cl)cccc1Cl
Isomeric Smiles
n1(c2ccc(cc2)c2nc(ncc2)SCc2c(cccc2Cl)Cl)c(c(Cl)nc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.2721663
LogD (pH = 7.4)
6.2733846
Log P
6.2734
Molar Refractivity
133.0832
Polarizability
48.702854
Polar Surface Area
43.6
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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