Molecule

ID:54973

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂
Molecular Mass
227.10104
Exact Mass
226.01056036
Charge
0
InChI
InChI=1S/C9H11BrN2/c1-7(12(2)3)9-5-4-8(10)6-11-9/h4-6H,1H2,2-3H3
InChIKey
VPEFVMHIGFXEJF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=C)N(C)C
Isomeric Smiles
N(C(=C)c1ccc(cn1)Br)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5896009
LogD (pH = 7.4)
2.0607846
Log P
2.071779
Molar Refractivity
54.4573
Polarizability
20.51613
Polar Surface Area
16.13
Rotatable Bonds
2
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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