Molecule

ID:50047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O
Molecular Mass
285.18018
Exact Mass
284.05242517
Charge
0
InChI
InChI=1S/C12H17BrN2O/c1-9-6-12(15-8-11(9)13)14-7-10-2-4-16-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,14,15)
InChIKey
OBOBPOLWLSMAJP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(NCC2CCOCC2)ncc1Br
Isomeric Smiles
n1c(cc(c(c1)Br)C)NCC1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0905685
LogD (pH = 7.4)
2.5168514
Log P
2.5267699
Molar Refractivity
70.3659
Polarizability
26.13986
Polar Surface Area
34.15
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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