Molecule

ID:114026

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂
Molecular Mass
213.07446
Exact Mass
211.9949103
Charge
0
InChI
InChI=1S/C8H9BrN2/c9-8-4-3-6-7(11-8)2-1-5-10-6/h3-4,10H,1-2,5H2
InChIKey
IDYOBWKVTSMJBF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(n1)CCCN2
Isomeric Smiles
n1c2c(NCCC2)ccc1Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.560588
LogD (pH = 7.4)
1.5609941
Log P
1.5609993
Molar Refractivity
50.0467
Polarizability
18.164917
Polar Surface Area
24.92
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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