Molecule

ID:16453

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃OS
Molecular Mass
250.11622
Exact Mass
248.95714489
Charge
0
InChI
InChI=1S/C6H8BrN3OS/c1-3(7)5(11)8-6-10-9-4(2)12-6/h3H,1-2H3,(H,8,10,11)
InChIKey
NFWBHFQTVSOEAT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1nnc(s1)C
Isomeric Smiles
C(=O)(C(C)Br)Nc1sc(nn1)C
Calculated Properties
JChem
Acid pKa
10.318452
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0849125
LogD (pH = 7.4)
1.0844227
Log P
1.0849203
Molar Refractivity
52.3968
Polarizability
18.808744
Polar Surface Area
54.88
Rotatable Bonds
2
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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