Molecule

ID:101161

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂OS
Molecular Mass
303.20748
Exact Mass
302.00473937
Charge
0
InChI
InChI=1S/C12H11ClN2OS.ClH/c1-17-12-14-7-10(11(13)16)15(12)8-9-5-3-2-4-6-9;/h2-7H,8H2,1H3;1H
InChIKey
AUZZRVMDIAHPNZ-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(n1Cc1ccccc1)C(=O)Cl.Cl
Isomeric Smiles
c1(n(c(nc1)SC)Cc1ccccc1)C(=O)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2242692
LogD (pH = 7.4)
3.22628
Log P
3.2263057
Molar Refractivity
71.7465
Polarizability
27.1722
Polar Surface Area
34.89
Rotatable Bonds
4
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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