Molecule

ID:84391

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉Cl₂N₃OS
Molecular Mass
302.17966
Exact Mass
300.98433828
Charge
0
InChI
InChI=1S/C11H9Cl2N3OS/c12-9-4-7(5-10(13)16-9)15-11(17)14-6-8-2-1-3-18-8/h1-5H,6H2,(H2,14,15,16,17)
InChIKey
NISPERNHRQYNPG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)NCc1cccs1
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)NCc1cccs1)Cl
Calculated Properties
JChem
Acid pKa
12.528335
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1692123
LogD (pH = 7.4)
3.1692095
Log P
3.1692126
Molar Refractivity
75.5722
Polarizability
27.692362
Polar Surface Area
54.02
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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