Molecule

ID:116814

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,11H2,1H3
InChIKey
ZZHFDTYLNHXWLM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1Br)N
Isomeric Smiles
c1(C(C(=O)OC)N)c(Br)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.66634494
LogD (pH = 7.4)
1.6521705
Log P
1.7036005
Molar Refractivity
52.7532
Polarizability
20.977448
Polar Surface Area
52.32
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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