Molecule

ID:80630

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3
InChIKey
MQMFOFZKZBLSAB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)OCCN2C
Isomeric Smiles
N1(c2ccc(cc2OCC1)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5208192
LogD (pH = 7.4)
2.5208457
Log P
2.5208461
Molar Refractivity
52.6036
Polarizability
19.751093
Polar Surface Area
12.47
Rotatable Bonds
0
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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