Molecule

ID:116907

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO
Molecular Mass
240.0965
Exact Mass
238.99457595
Charge
0
InChI
InChI=1S/C10H10BrNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
InChIKey
JHTJSUCXKXNRAX-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(C1)c1ccc(cc1)Br
Isomeric Smiles
N1C(=O)CC(c2ccc(cc2)Br)C1
Calculated Properties
JChem
Acid pKa
13.405786
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6879201
LogD (pH = 7.4)
1.6879197
Log P
1.6879201
Molar Refractivity
54.4473
Polarizability
20.97491
Polar Surface Area
29.1
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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