Molecule

ID:47447

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁Br₂NO₅
Molecular Mass
515.19244
Exact Mass
512.97864678
Charge
0
InChI
InChI=1S/C20H21Br2NO5/c1-20(2,3)28-19(26)23-10-13(9-15(23)18(24)25)27-16-7-4-11-8-12(21)5-6-14(11)17(16)22/h4-8,13,15H,9-10H2,1-3H3,(H,24,25)/t13-,15-/m0/s1
InChIKey
GIDXRFNAKIDFEL-ZFWWWQNUSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)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)Oc1ccc2c(c1Br)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
3.150819
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5761352
LogD (pH = 7.4)
1.4457877
Log P
4.8994875
Molar Refractivity
110.333
Polarizability
44.319492
Polar Surface Area
76.07
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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