Molecule

ID:57815

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃O
Molecular Mass
218.05122
Exact Mass
216.98507389
Charge
0
InChI
InChI=1S/C6H8BrN3O/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKey
FOMDURNFVFITBG-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCn1cc(cn1)Br
Isomeric Smiles
n1(cc(cn1)Br)CCC(=O)N
Calculated Properties
JChem
Acid pKa
14.652503
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.077888675
LogD (pH = 7.4)
0.07791166
Log P
0.07791193
Molar Refractivity
55.1904
Polarizability
16.897882
Polar Surface Area
60.91
Rotatable Bonds
3
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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