Molecule

ID:78945

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClN₄S
Molecular Mass
317.59274
Exact Mass
315.91850689
Charge
0
InChI
InChI=1S/C9H6BrClN4S/c10-6-3-7(16-5-6)4-12-14-9-2-1-8(11)13-15-9/h1-5H,(H,14,15)
InChIKey
ICCHGXWEAMGRDY-UHFFFAOYSA-N
Canonic Smiles
Brc1csc(c1)/C=N/Nc1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1N/N=C/c1cc(cs1)Br)Cl
Calculated Properties
JChem
Acid pKa
11.478142
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7032971
LogD (pH = 7.4)
3.7033741
Log P
3.7034838
Molar Refractivity
72.7784
Polarizability
25.473207
Polar Surface Area
50.17
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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