Molecule

ID:84287

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₃N₂OS
Molecular Mass
333.62078
Exact Mass
331.93446689
Charge
0
InChI
InChI=1S/C12H7Cl3N2OS/c13-7-1-3-9(4-2-7)19-12(18)16-8-5-10(14)17-11(15)6-8/h1-6H,(H,16,17,18)
InChIKey
MNUMLKCKVWEGCM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)Sc1ccc(cc1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)Sc1ccc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.966294
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.997576
LogD (pH = 7.4)
4.997576
Log P
4.997576
Molar Refractivity
83.1456
Polarizability
30.960674
Polar Surface Area
41.99
Rotatable Bonds
3
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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