Molecule
ID:75823
General Information
Molecular Formula
C₆H₉BrN₂
Molecular Mass
189.05306
Exact Mass
187.9949103
Charge
0
InChI
InChI=1S/C6H9BrN2/c1-5(2)9-4-6(7)3-8-9/h3-5H,1-2H3
InChIKey
HYWPFIXULAMLRZ-UHFFFAOYSA-N
Canonic Smiles
CC(n1ncc(c1)Br)C
Isomeric Smiles
n1cc(cn1C(C)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9432194
LogD (pH = 7.4)
1.9432412
Log P
1.9432415
Molar Refractivity
51.7516
Polarizability
15.45851
Polar Surface Area
17.82
Rotatable Bonds
1
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
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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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