Molecule

ID:38341

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)13-5-4-11(19)10-12(13)16/h4-5,10,19H,6-9H2,1-3H3
InChIKey
OVACTGUXKKXXIQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cc(c(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)Br)O
Calculated Properties
JChem
Acid pKa
9.670139
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.29367
LogD (pH = 7.4)
3.2914271
Log P
3.2937417
Molar Refractivity
85.8408
Polarizability
32.66928
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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