Molecule

ID:92124

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)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChIKey
QKIPWYSRBGTXRG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(cc1)Br)OC(C)(C)C
Isomeric Smiles
N1(CCN(c2ccc(cc2)Br)CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.596109
LogD (pH = 7.4)
3.597292
Log P
3.597307
Molar Refractivity
83.8599
Polarizability
31.997925
Polar Surface Area
32.78
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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