Molecule

ID:79044

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂
Molecular Mass
215.09034
Exact Mass
214.01056036
Charge
0
InChI
InChI=1S/C8H11BrN2/c1-4-5(2)8(11)7(10)3-6(4)9/h3H,10-11H2,1-2H3
InChIKey
VVZQTDJQVSDRAY-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c(c(c1C)C)N
Isomeric Smiles
Nc1c(c(c(cc1N)Br)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.086483
LogD (pH = 7.4)
2.110672
Log P
2.1109893
Molar Refractivity
53.164
Polarizability
18.922491
Polar Surface Area
52.04
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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