Molecule

ID:80029

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c1-4-3-6(9)10-5(2)7(4)8/h3H,1-2H3,(H2,9,10)
InChIKey
BFRMYMFNSHASRJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(C)c(c(n1)C)Br
Isomeric Smiles
n1c(c(c(cc1N)C)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6462788
LogD (pH = 7.4)
1.8236547
Log P
1.9346491
Molar Refractivity
46.1705
Polarizability
16.934221
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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