Molecule

ID:21225

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀BrNO₅
Molecular Mass
386.2377
Exact Mass
385.05248475
Charge
0
InChI
InChI=1S/C16H20BrNO5/c1-16(2,3)23-15(21)18-9-12(8-13(18)14(19)20)22-11-6-4-10(17)5-7-11/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKey
YKOUHSOOTWRBHO-STQMWFEESA-N
Canonic Smiles
Brc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
3.146115
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.81351537
LogD (pH = 7.4)
-0.31319132
Log P
3.1412582
Molar Refractivity
86.26
Polarizability
34.060947
Polar Surface Area
76.07
Rotatable Bonds
5
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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