Molecule

ID:47449

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈BrNO₅
Molecular Mass
442.34402
Exact Mass
441.115085
Charge
0
InChI
InChI=1S/C20H28BrNO5/c1-6-12(2)13-7-8-17(15(21)9-13)26-14-10-16(18(23)24)22(11-14)19(25)27-20(3,4)5/h7-9,12,14,16H,6,10-11H2,1-5H3,(H,23,24)/t12?,14-,16-/m0/s1
InChIKey
JXUIUTOZDVTVJG-DBQWNMKUSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)C(C)CC
Calculated Properties
JChem
Acid pKa
3.059631
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4229016
LogD (pH = 7.4)
1.3637654
Log P
4.8308363
Molar Refractivity
105.0518
Polarizability
41.263294
Polar Surface Area
76.07
Rotatable Bonds
7
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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