Molecule

ID:32302

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-2-14-9-5-3-4-8(6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
CKURHKAZIYRODY-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)NC(=O)CBr
Isomeric Smiles
C(=O)(Nc1cc(OCC)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.295427
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.132932
LogD (pH = 7.4)
2.1329315
Log P
2.132932
Molar Refractivity
59.8695
Polarizability
22.324514
Polar Surface Area
38.33
Rotatable Bonds
4
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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