Molecule

ID:48642

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₂O
Molecular Mass
299.20676
Exact Mass
298.06807524
Charge
0
InChI
InChI=1S/C13H19BrN2O/c1-10-7-12(14)8-15-13(10)16(2)9-11-3-5-17-6-4-11/h7-8,11H,3-6,9H2,1-2H3
InChIKey
ZBCVSWWSLOEGRZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N(CC1CCOCC1)C
Isomeric Smiles
c1(ncc(cc1C)Br)N(CC1CCOCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0077193
LogD (pH = 7.4)
3.159676
Log P
3.1620357
Molar Refractivity
74.6007
Polarizability
27.961884
Polar Surface Area
25.36
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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