Molecule

ID:36105

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂N₂O₂S
Molecular Mass
367.24968
Exact Mass
365.99965399
Charge
0
InChI
InChI=1S/C16H12Cl2N2O2S/c17-11-2-1-3-12(18)15(11)20-14(21)8-13(16(20)22)23-10-6-4-9(19)5-7-10/h1-7,13H,8,19H2
InChIKey
UBNNIAXUTCPNQA-UHFFFAOYSA-N
Canonic Smiles
O=C1C(CC(=O)N1c1c(Cl)cccc1Cl)Sc1ccc(cc1)N
Isomeric Smiles
N1(C(=O)CC(C1=O)Sc1ccc(N)cc1)c1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
10.937051
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.343562
LogD (pH = 7.4)
3.3605256
Log P
3.360874
Molar Refractivity
93.3071
Polarizability
35.82927
Polar Surface Area
63.4
Rotatable Bonds
3
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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