Molecule

ID:60495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c1-16-11(15)7-13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
ZPBBHEGFSSAGSS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CNC(=O)Cc1ccc(cc1)Br
Isomeric Smiles
C(=O)(NCC(=O)OC)Cc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
11.586284
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4203572
LogD (pH = 7.4)
1.4203326
Log P
1.4203576
Molar Refractivity
62.561
Polarizability
24.414309
Polar Surface Area
55.4
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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