Molecule

ID:35133

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
RBOUYDUXPMAYMJ-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)Br)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1ccc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
2.8563619
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6208748
LogD (pH = 7.4)
-0.621637
Log P
-0.62035894
Molar Refractivity
52.6084
Polarizability
20.746248
Polar Surface Area
63.32
Rotatable Bonds
3
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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