Molecule

ID:82604

General Information
Structure
Molecular Formula
C₁₁H₆Cl₃N₃O₂S
Molecular Mass
350.60824
Exact Mass
348.92463049
Charge
0
InChI
InChI=1S/C11H6Cl3N3O2S/c12-6-2-1-3-7(4-6)16-11(18)19-15-5-8-9(13)17-10(14)20-8/h1-5H,(H,16,18)
InChIKey
PQSMQESTQBAUGZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)Cl)O/N=C/c1sc(nc1Cl)Cl
Isomeric Smiles
n1c(sc(c1Cl)/C=N/OC(=O)Nc1cc(ccc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.269437
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.879333
LogD (pH = 7.4)
4.8793273
Log P
4.879333
Molar Refractivity
81.4363
Polarizability
30.089504
Polar Surface Area
63.58
Rotatable Bonds
4
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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