Molecule

ID:47451

General Information
Structure
Molecular Formula
C₁₉H₂₆BrNO₅
Molecular Mass
428.31744
Exact Mass
427.09943494
Charge
0
InChI
InChI=1S/C19H26BrNO5/c1-11(2)14-8-12(20)6-7-16(14)25-13-9-15(17(22)23)21(10-13)18(24)26-19(3,4)5/h6-8,11,13,15H,9-10H2,1-5H3,(H,22,23)/t13-,15-/m0/s1
InChIKey
KKIJMLQPWXFSQA-ZFWWWQNUSA-N
Canonic Smiles
Brc1ccc(c(c1)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)Br
Calculated Properties
JChem
Acid pKa
3.353773
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.254558
LogD (pH = 7.4)
0.972124
Log P
4.3862677
Molar Refractivity
100.4508
Polarizability
39.437412
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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