Molecule

ID:69166

General Information
Structure
Molecular Formula
C₈H₆BrN₃OS
Molecular Mass
272.12174
Exact Mass
270.94149483
Charge
0
InChI
InChI=1S/C8H6BrN3OS/c1-4(13)10-8-11-5-2-3-6(9)12-7(5)14-8/h2-3H,1H3,(H,10,11,13)
InChIKey
JHGFPKWDFAFFFO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc2c(s1)nc(cc2)Br
Isomeric Smiles
C(=O)(C)Nc1sc2c(ccc(n2)Br)n1
Calculated Properties
JChem
Acid pKa
10.779896
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1594942
LogD (pH = 7.4)
2.1593244
Log P
2.1594963
Molar Refractivity
57.7257
Polarizability
21.98725
Polar Surface Area
54.88
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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