Molecule

ID:35742

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-8-3-5-10(6-4-8)7-13-11(14)9(2)12/h3-6,9H,7H2,1-2H3,(H,13,14)
InChIKey
OVSCNJPOWMWPND-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)NCc1ccc(cc1)C
Isomeric Smiles
C(=O)(NCc1ccc(cc1)C)C(Br)C
Calculated Properties
JChem
Acid pKa
13.233475
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7228856
LogD (pH = 7.4)
2.722885
Log P
2.7228856
Molar Refractivity
61.247
Polarizability
23.337751
Polar Surface Area
29.1
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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