Molecule

ID:47471

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄BrNO₅
Molecular Mass
462.33366
Exact Mass
461.08378487
Charge
0
InChI
InChI=1S/C22H24BrNO5/c1-22(2,3)29-21(27)24-13-16(12-18(24)20(25)26)28-19-10-9-15(23)11-17(19)14-7-5-4-6-8-14/h4-11,16,18H,12-13H2,1-3H3,(H,25,26)/t16-,18-/m0/s1
InChIKey
KCMUWRSJGZGCRP-WMZOPIPTSA-N
Canonic Smiles
Brc1ccc(c(c1)c1ccccc1)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(cc1c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
3.3287826
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.632977
LogD (pH = 7.4)
1.3686398
Log P
4.7884836
Molar Refractivity
111.3962
Polarizability
44.794617
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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