Molecule

ID:50798

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO
Molecular Mass
292.17106
Exact Mass
291.02587607
Charge
0
InChI
InChI=1S/C14H14BrNO/c15-12-6-8-13(9-7-12)16-10-14(17)11-4-2-1-3-5-11/h1-9,14,16-17H,10H2
InChIKey
XFRALYJTWIROQI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)NCC(c1ccccc1)O
Isomeric Smiles
N(CC(c1ccccc1)O)c1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
14.106751
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3012404
LogD (pH = 7.4)
3.3088171
Log P
3.3089147
Molar Refractivity
74.4497
Polarizability
28.058514
Polar Surface Area
32.26
Rotatable Bonds
4
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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