Molecule

ID:64644

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-11(2)6-10(14)13-9-4-3-7(12)5-8(9)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
FTRFIBKHXWYJAW-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccc(cc2C(C1)(C)C)Br
Isomeric Smiles
c1(ccc2c(c1)C(CC(=O)N2)(C)C)Br
Calculated Properties
JChem
Acid pKa
13.729094
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8724377
LogD (pH = 7.4)
2.8724375
Log P
2.8724377
Molar Refractivity
60.8324
Polarizability
22.780046
Polar Surface Area
29.1
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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