Molecule

ID:38318

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁BrN₂O₃
Molecular Mass
369.25354
Exact Mass
368.07355454
Charge
0
InChI
InChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-13(17)10-12(14)11-20/h4-5,10-11H,6-9H2,1-3H3
InChIKey
ZFUYWWRCIVQVAZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)c1c(ccc(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3098023
LogD (pH = 7.4)
3.3098092
Log P
3.3098094
Molar Refractivity
90.4439
Polarizability
33.945793
Polar Surface Area
49.85
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
No Data Available
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Molecule Details
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References
Bioactivity
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