Molecule

ID:45392

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂OS
Molecular Mass
252.71996
Exact Mass
252.0124116
Charge
0
InChI
InChI=1S/C11H9ClN2OS/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
InChIKey
UIWOMEZMDXQQFD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(c1sccc1)Nc1cc(c(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
11.495223
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7528784
LogD (pH = 7.4)
2.7530944
Log P
2.7531307
Molar Refractivity
67.9866
Polarizability
24.654427
Polar Surface Area
55.12
Rotatable Bonds
2
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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