Molecule

ID:87508

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c8-5-1-2-7-10-6(9)4-11(7)3-5/h1-4H,9H2
InChIKey
LAUJNLOJYLUKCP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2n(c1)cc(n2)N
Isomeric Smiles
n12cc(ccc1nc(c2)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.18563277
LogD (pH = 7.4)
1.2082835
Log P
1.2938336
Molar Refractivity
48.5731
Polarizability
17.301132
Polar Surface Area
43.32
Rotatable Bonds
0
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
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References
Bioactivity
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