Molecule

ID:34762

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-7-4-5-10(8(2)6-7)13-11(14)9(3)12/h4-6,9H,1-3H3,(H,13,14)
InChIKey
NIGPMPURVZBYTB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc(cc1C)C
Isomeric Smiles
C(=O)(Nc1c(cc(cc1)C)C)C(Br)C
Calculated Properties
JChem
Acid pKa
13.997122
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5294023
LogD (pH = 7.4)
3.5294023
Log P
3.5294023
Molar Refractivity
63.234
Polarizability
23.257778
Polar Surface Area
29.1
Rotatable Bonds
2
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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