Molecule

ID:47465

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂BrNO₅
Molecular Mass
400.26428
Exact Mass
399.06813481
Charge
0
InChI
InChI=1S/C17H22BrNO5/c1-10-7-11(5-6-13(10)18)23-12-8-14(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKey
FGTUZHYOSRKMGX-JSGCOSHPSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)Br)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(c(c1)C)Br
Calculated Properties
JChem
Acid pKa
3.239392
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4144714
LogD (pH = 7.4)
0.21642968
Log P
3.6546798
Molar Refractivity
91.3012
Polarizability
35.805332
Polar Surface Area
76.07
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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