Molecule

ID:80844

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇Cl₂N₃OS
Molecular Mass
300.16378
Exact Mass
298.96868822
Charge
0
InChI
InChI=1S/C11H7Cl2N3OS/c12-9-4-7(5-10(13)15-9)11(17)16-14-6-8-2-1-3-18-8/h1-6H,(H,16,17)
InChIKey
KNAUFGFNCCUJMU-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1cccs1
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C/c1cccs1)Cl
Calculated Properties
JChem
Acid pKa
9.275902
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3067226
LogD (pH = 7.4)
3.3017046
Log P
3.3067875
Molar Refractivity
74.7007
Polarizability
27.09415
Polar Surface Area
54.35
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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