Molecule

ID:78618

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂Cl₂N₄S
Molecular Mass
409.37578
Exact Mass
408.09422308
Charge
0
InChI
InChI=1S/C19H22Cl2N4S/c1-26-19(23-17-4-2-7-22-13-17)25-9-3-8-24(10-11-25)14-15-5-6-16(20)12-18(15)21/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKey
VINSGUQDXFXBOZ-UHFFFAOYSA-N
Canonic Smiles
CS/C(=N/c1cccnc1)/N1CCCN(CC1)Cc1ccc(cc1Cl)Cl
Isomeric Smiles
N1(/C(=N\c2cccnc2)/SC)CCN(Cc2ccc(cc2Cl)Cl)CCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.2058487
LogD (pH = 7.4)
4.5386295
Log P
4.6241126
Molar Refractivity
114.303
Polarizability
43.218334
Polar Surface Area
31.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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