Molecule

ID:61529

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H,10H2
InChIKey
ZRTCJQGCGWZTAG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c2c(c1)cc[nH]2
Isomeric Smiles
c1(cc(c2c(c1)cc[nH]2)N)Br
Calculated Properties
JChem
Acid pKa
17.122036
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9870144
LogD (pH = 7.4)
2.011513
Log P
2.0118344
Molar Refractivity
49.4677
Polarizability
19.367504
Polar Surface Area
41.81
Rotatable Bonds
0
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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