Molecule

ID:50055

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O
Molecular Mass
285.18018
Exact Mass
284.05242517
Charge
0
InChI
InChI=1S/C12H17BrN2O/c1-9-6-11(13)8-15-12(9)14-7-10-2-4-16-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,14,15)
InChIKey
YBUAROZGUQXEQS-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)NCC1CCOCC1
Isomeric Smiles
c1(ncc(cc1C)Br)NCC1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3207078
LogD (pH = 7.4)
2.5233955
Log P
2.5267699
Molar Refractivity
70.3659
Polarizability
26.140291
Polar Surface Area
34.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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