Molecule

ID:39218

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BrN₂O₄
Molecular Mass
383.23706
Exact Mass
382.0528191
Charge
0
InChI
InChI=1S/C16H19BrN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-7-10(17)4-5-11(9)12/h4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
MIRGNBUFSULZAZ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)Br
Isomeric Smiles
c1c(cc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
3.40302
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3525412
LogD (pH = 7.4)
0.03507622
Log P
3.437227
Molar Refractivity
88.6986
Polarizability
35.481186
Polar Surface Area
91.42
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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