Molecule

ID:50056

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrN₂O
Molecular Mass
271.1536
Exact Mass
270.03677511
Charge
0
InChI
InChI=1S/C11H15BrN2O/c12-10-1-2-11(14-8-10)13-7-9-3-5-15-6-4-9/h1-2,8-9H,3-7H2,(H,13,14)
InChIKey
CGKALMQFRIQSFP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)NCC1CCOCC1
Isomeric Smiles
n1c(NCC2CCOCC2)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9293288
LogD (pH = 7.4)
2.0121748
Log P
2.0133486
Molar Refractivity
65.3247
Polarizability
24.391823
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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