Molecule

ID:47903

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-9-3-2-6-15(8-9)12-5-4-10(13)7-11(12)14/h4-5,7,9H,2-3,6,8,14H2,1H3
InChIKey
QGEZUBWMZLWVLN-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ccc(cc1N)Br
Isomeric Smiles
N1(c2c(cc(cc2)Br)N)CC(CCC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1451385
LogD (pH = 7.4)
3.2351775
Log P
3.2364552
Molar Refractivity
69.4234
Polarizability
25.648693
Polar Surface Area
29.26
Rotatable Bonds
1
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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