Molecule

ID:89634

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKey
HREXFDIZSAUXBO-UHFFFAOYSA-N
Canonic Smiles
BrCCNC(=O)OCc1ccccc1
Isomeric Smiles
N(C(=O)OCc1ccccc1)CCBr
Calculated Properties
JChem
Acid pKa
14.013932
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3871372
LogD (pH = 7.4)
2.387137
Log P
2.3871372
Molar Refractivity
57.9256
Polarizability
22.342272
Polar Surface Area
38.33
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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