Molecule

ID:61018

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+
InChIKey
IGZLESKZUATMSD-BQYQJAHWSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccc(cc1)Br)C
Isomeric Smiles
C(=C\N(C)C)/C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
17.363916
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6439734
LogD (pH = 7.4)
2.6439738
Log P
2.6439738
Molar Refractivity
62.4358
Polarizability
23.22914
Polar Surface Area
20.31
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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