Molecule

ID:81556

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₄OS
Molecular Mass
278.71748
Exact Mass
278.00290954
Charge
0
InChI
InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)14-11(17)10-9(15-16-13)5-6-18-10/h1-6H,(H,14,17)
InChIKey
IKNLIPYUOOMHAG-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
[N+](=[N-])=Nc1c(C(=O)Nc2ccc(cc2)Cl)scc1
Calculated Properties
JChem
Acid pKa
4.085921
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.3011036
LogD (pH = 7.4)
5.3151608
Log P
3.7221258
Molar Refractivity
93.6465
Polarizability
25.81361
Polar Surface Area
66.48
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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