Molecule

ID:47453

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈BrNO₅
Molecular Mass
442.34402
Exact Mass
441.115085
Charge
0
InChI
InChI=1S/C20H28BrNO5/c1-19(2,3)14-9-12(21)7-8-16(14)26-13-10-15(17(23)24)22(11-13)18(25)27-20(4,5)6/h7-9,13,15H,10-11H2,1-6H3,(H,23,24)/t13-,15-/m0/s1
InChIKey
AKKQGZROVSNREH-ZFWWWQNUSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)(C)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
3.4043057
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6028585
LogD (pH = 7.4)
1.2844912
Log P
4.6863146
Molar Refractivity
104.9259
Polarizability
41.256813
Polar Surface Area
76.07
Rotatable Bonds
6
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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