Molecule

ID:116819

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrNO₄
Molecular Mass
330.17444
Exact Mass
329.02627
Charge
0
InChI
InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey
HFPMULXPVQWEJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)Br)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)c1ccc(cc1)Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.0524974
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6353028
LogD (pH = 7.4)
-0.41821638
Log P
3.049804
Molar Refractivity
72.8571
Polarizability
28.567984
Polar Surface Area
75.63
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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