Molecule

ID:36117

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₂N₂OS
Molecular Mass
341.25546
Exact Mass
340.02038944
Charge
0
InChI
InChI=1S/C15H14Cl2N2OS/c1-9(21-12-5-3-11(18)4-6-12)15(20)19-14-8-10(16)2-7-13(14)17/h2-9H,18H2,1H3,(H,19,20)
InChIKey
UFQQJJYAJZRBLS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1cc(Cl)ccc1Cl
Isomeric Smiles
C(=O)(Nc1cc(ccc1Cl)Cl)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
12.093917
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.128394
LogD (pH = 7.4)
4.15005
Log P
4.150342
Molar Refractivity
92.1303
Polarizability
34.58618
Polar Surface Area
55.12
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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