Molecule

ID:66525

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)18-8-7-17-10-13(18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3
InChIKey
AQZSCLDFLZZVQI-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1CNCCN1C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(CNCC1)c1cc(ccc1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.20332
LogD (pH = 7.4)
2.796992
Log P
3.107379
Molar Refractivity
82.3495
Polarizability
32.35796
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
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References
Bioactivity
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