Molecule

ID:58203

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃O
Molecular Mass
218.05122
Exact Mass
216.98507389
Charge
0
InChI
InChI=1S/C6H8BrN3O/c1-4(6(8)11)10-3-5(7)2-9-10/h2-4H,1H3,(H2,8,11)
InChIKey
LOMVMWBODURVTR-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(cn1)Br)C(=O)N
Isomeric Smiles
n1(cc(cn1)Br)C(C)C(=O)N
Calculated Properties
JChem
Acid pKa
14.273429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.40964532
LogD (pH = 7.4)
0.40966326
Log P
0.40966344
Molar Refractivity
54.9849
Polarizability
16.897379
Polar Surface Area
60.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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