Molecule

ID:53876

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-3-13-9(12)7-6(2)4-5-11-8(7)10/h4-5H,3H2,1-2H3
InChIKey
DACPMMXAXKJTNU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)ccnc1Br
Isomeric Smiles
c1(c(nccc1C)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6035473
LogD (pH = 7.4)
2.6035542
Log P
2.6035542
Molar Refractivity
54.1812
Polarizability
20.414717
Polar Surface Area
39.19
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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