Molecule

ID:62924

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrN₂O₂
Molecular Mass
341.24344
Exact Mass
340.07863992
Charge
0
InChI
InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-11(10-18)9-12-5-4-6-13(16)17-12/h4-6,11H,7-10H2,1-3H3
InChIKey
BFTKUPXCLAHBIB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)Cc1cccc(n1)Br)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(Cc2nc(Br)ccc2)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0699644
LogD (pH = 7.4)
3.0699756
Log P
3.0699756
Molar Refractivity
82.2814
Polarizability
31.867035
Polar Surface Area
42.43
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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