Molecule

ID:20585

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O₂
Molecular Mass
301.17958
Exact Mass
300.04733979
Charge
0
InChI
InChI=1S/C12H17BrN2O2/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15/h1-2,9H,3-8,14H2
InChIKey
MPMUGFHBJYPPAU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCCN1CCOCC1
Isomeric Smiles
c1(cc(ccc1OCCN1CCOCC1)Br)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.48485166
LogD (pH = 7.4)
1.500343
Log P
1.5555453
Molar Refractivity
71.938
Polarizability
27.4883
Polar Surface Area
47.72
Rotatable Bonds
4
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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