Molecule

ID:39346

General Information
Structure
Molecular Formula
C₁₅H₂₀BrNO₄
Molecular Mass
358.2276
Exact Mass
357.05757013
Charge
0
InChI
InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
GYXZKHKUVVKDHI-LBPRGKRZSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccc(cc1)Br)NC(=O)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
3.7960272
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7172558
LogD (pH = 7.4)
0.15908597
Log P
3.4232886
Molar Refractivity
82.2364
Polarizability
32.197857
Polar Surface Area
75.63
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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