Molecule

ID:36081

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO
Molecular Mass
294.18694
Exact Mass
293.04152614
Charge
0
InChI
InChI=1S/C14H16BrNO/c1-9(8-15)14(17)13-10(2)16(3)12-7-5-4-6-11(12)13/h4-7,9H,8H2,1-3H3
InChIKey
CVGKEZDBKVTMDP-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(=O)c1c(C)n(c2c1cccc2)C)C
Isomeric Smiles
c1cc2c(cc1)c(c(n2C)C)C(=O)C(CBr)C
Calculated Properties
JChem
Acid pKa
15.942197
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5557308
LogD (pH = 7.4)
3.5557308
Log P
3.5557308
Molar Refractivity
74.6043
Polarizability
29.052944
Polar Surface Area
22.0
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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