Molecule

ID:57910

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO₃
Molecular Mass
272.0953
Exact Mass
270.98440519
Charge
0
InChI
InChI=1S/C10H10BrNO3/c11-8-3-1-2-7(6-8)10(15)12-5-4-9(13)14/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
InChIKey
XXYNGCYDCHRAPU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1cccc(c1)Br
Isomeric Smiles
C(=O)(c1cc(Br)ccc1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.210038
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.73658377
LogD (pH = 7.4)
-1.9123564
Log P
1.5313108
Molar Refractivity
58.4399
Polarizability
22.186985
Polar Surface Area
66.4
Rotatable Bonds
4
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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