Molecule

ID:35623

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO₂
Molecular Mass
320.18116
Exact Mass
319.02079069
Charge
0
InChI
InChI=1S/C15H14BrNO2/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19/h1-8,17H,9-10H2,(H,18,19)
InChIKey
QQEDNOIBAISCMT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)CNCc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)CNCc1ccc(Br)cc1)O
Calculated Properties
JChem
Acid pKa
3.7968616
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2051969
LogD (pH = 7.4)
1.202579
Log P
1.2097435
Molar Refractivity
78.7976
Polarizability
30.177092
Polar Surface Area
49.33
Rotatable Bonds
5
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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