Molecule

ID:87928

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c1-11(2)9(12)7-5-3-4-6-8(7)10/h3-6H,1-2H3
InChIKey
JYWWETIYYPKRBZ-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccccc1Br)C
Isomeric Smiles
O=C(c1c(cccc1)Br)N(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.039991
LogD (pH = 7.4)
2.039991
Log P
2.039991
Molar Refractivity
52.5526
Polarizability
19.663761
Polar Surface Area
20.31
Rotatable Bonds
1
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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