Molecule

ID:44486

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂BrN₃O₄
Molecular Mass
400.26758
Exact Mass
399.0793682
Charge
0
InChI
InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(14(21)23-4)9-11(17)10-18-13/h9-10H,5-8H2,1-4H3
InChIKey
YOCDALHJYLXODI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cnc1N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(ncc(c1)Br)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9762943
LogD (pH = 7.4)
2.977553
Log P
2.977569
Molar Refractivity
94.0418
Polarizability
35.69047
Polar Surface Area
71.97
Rotatable Bonds
5
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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