Molecule

ID:38340

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrN₂O₃
Molecular Mass
357.24284
Exact Mass
356.07355454
Charge
0
InChI
InChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)11-4-5-13(19)12(16)10-11/h4-5,10,19H,6-9H2,1-3H3
InChIKey
PKSIHRNBXXGCII-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(c(c1)Br)O)OC(C)(C)C
Isomeric Smiles
c1(c(cc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)Br)O
Calculated Properties
JChem
Acid pKa
8.924999
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.293358
LogD (pH = 7.4)
3.281029
Log P
3.2937417
Molar Refractivity
85.8408
Polarizability
32.67168
Polar Surface Area
53.01
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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