Molecule

ID:51594

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN₃O
Molecular Mass
216.03534
Exact Mass
214.96942383
Charge
0
InChI
InChI=1S/C6H6BrN3O/c7-3-1-4(8)5(6(9)11)10-2-3/h1-2H,8H2,(H2,9,11)
InChIKey
VKYMXWCCSJWUQY-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)N)C(=O)N
Isomeric Smiles
c1(cnc(c(c1)N)C(=O)N)Br
Calculated Properties
JChem
Acid pKa
14.398562
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.58188987
LogD (pH = 7.4)
0.5818907
Log P
0.5818907
Molar Refractivity
44.9307
Polarizability
16.44805
Polar Surface Area
82.0
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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