Molecule

ID:75779

General Information
Structure
Molecular Formula
C₁₄H₁₂BrNO
Molecular Mass
290.15518
Exact Mass
289.01022601
Charge
0
InChI
InChI=1S/C14H12BrNO/c15-13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKey
RLXPLHLLCIBNAN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)NCc1ccccc1
Isomeric Smiles
N(C(=O)c1ccc(cc1)Br)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.766959
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5407877
LogD (pH = 7.4)
3.540788
Log P
3.540788
Molar Refractivity
72.2685
Polarizability
27.307096
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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