Molecule

ID:36685

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₄OS
Molecular Mass
275.12568
Exact Mass
273.95239386
Charge
0
InChI
InChI=1S/C7H7BrN4OS/c8-4-2-1-3(13-4)5-10-6(9)12-7(14)11-5/h1-2,5H,(H4,9,10,11,12,14)
InChIKey
QXXPVLPWNCFXHY-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc(o1)Br)N
Isomeric Smiles
N1=C(N=C(NC1c1oc(cc1)Br)S)N
Calculated Properties
JChem
Acid pKa
1.8408229
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9164695
LogD (pH = 7.4)
1.9165628
Log P
1.9165618
Molar Refractivity
57.1834
Polarizability
21.897985
Polar Surface Area
75.91
Rotatable Bonds
1
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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