Molecule

ID:64527

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂
Molecular Mass
213.07446
Exact Mass
211.9949103
Charge
0
InChI
InChI=1S/C8H9BrN2/c9-8-2-1-6-5-10-4-3-7(6)11-8/h1-2,10H,3-5H2
InChIKey
WCQIWZONSZRNOZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(n1)CCNC2
Isomeric Smiles
n1c2c(ccc1Br)CNCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5923418
LogD (pH = 7.4)
-0.015223953
Log P
1.3579088
Molar Refractivity
48.3459
Polarizability
18.514477
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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