Molecule

ID:26734

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₂N₂OS
Molecular Mass
355.28204
Exact Mass
354.0360395
Charge
0
InChI
InChI=1S/C16H16Cl2N2OS/c1-8-2-4-10-13(6-8)22-15(19)14(10)16(21)20-12-7-9(17)3-5-11(12)18/h3,5,7-8H,2,4,6,19H2,1H3,(H,20,21)
InChIKey
VZYGNZJPKGBBGS-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)Nc1cc(Cl)ccc1Cl)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc(ccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
9.763685
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.9124207
LogD (pH = 7.4)
5.9106627
Log P
5.9124446
Molar Refractivity
94.1361
Polarizability
34.856068
Polar Surface Area
55.12
Rotatable Bonds
2
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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