Molecule

ID:50535

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁BrN₂O₄
Molecular Mass
385.25294
Exact Mass
384.06846916
Charge
0
InChI
InChI=1S/C16H21BrN2O4/c1-16(2,3)23-15(21)19-5-4-11(8-19)10-22-14-12(9-20)6-13(17)7-18-14/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKey
YAJQRHYUMDOISZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)C=O)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.658153
LogD (pH = 7.4)
2.6581547
Log P
2.6581547
Molar Refractivity
90.1543
Polarizability
34.51694
Polar Surface Area
68.73
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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