Molecule

ID:34897

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅BrN₂
Molecular Mass
231.1328
Exact Mass
230.04186049
Charge
0
InChI
InChI=1S/C9H15BrN2/c1-6(2)5-12-8(4)9(10)7(3)11-12/h6H,5H2,1-4H3
InChIKey
QTUJNLSDZPMEJO-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1nc(c(c1C)Br)C)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CC(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7443066
LogD (pH = 7.4)
2.7450833
Log P
2.745093
Molar Refractivity
66.0696
Polarizability
20.746988
Polar Surface Area
17.82
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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