Molecule

ID:48671

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O
Molecular Mass
285.18018
Exact Mass
284.05242517
Charge
0
InChI
InChI=1S/C12H17BrN2O/c1-15(9-10-4-6-16-7-5-10)12-3-2-11(13)8-14-12/h2-3,8,10H,4-7,9H2,1H3
InChIKey
OQZMPZWPNNXNMU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N(CC1CCOCC1)C
Isomeric Smiles
n1c(N(CC2CCOCC2)C)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.58836
LogD (pH = 7.4)
2.6477973
Log P
2.6486142
Molar Refractivity
69.5595
Polarizability
26.211054
Polar Surface Area
25.36
Rotatable Bonds
3
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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