Molecule

ID:41325

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂OS
Molecular Mass
303.20748
Exact Mass
302.00473937
Charge
0
InChI
InChI=1S/C12H12Cl2N2OS/c1-16-8(6-17)5-15-12(16)18-7-9-10(13)3-2-4-11(9)14/h2-5,17H,6-7H2,1H3
InChIKey
LRSRCFMICRUHEH-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1C)SCc1c(Cl)cccc1Cl
Isomeric Smiles
c1(n(c(cn1)CO)C)SCc1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
14.424263
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3080058
LogD (pH = 7.4)
3.3714697
Log P
3.3723547
Molar Refractivity
77.1065
Polarizability
29.647558
Polar Surface Area
38.05
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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