Molecule

ID:40197

General Information
Structure
Molecular Formula
C₆H₈BrN₃O
Molecular Mass
218.05122
Exact Mass
216.98507389
Charge
0
InChI
InChI=1S/C6H8BrN3O/c1-10-3-4(7)2-5(10)6(11)9-8/h2-3H,8H2,1H3,(H,9,11)
InChIKey
VELDGYAVRBJHTQ-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(cc1C(=O)NN)Br
Isomeric Smiles
c1(n(cc(c1)Br)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.818538
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.51872015
LogD (pH = 7.4)
0.5197117
Log P
0.51972437
Molar Refractivity
46.7763
Polarizability
17.059147
Polar Surface Area
60.05
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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