Molecule

ID:20636

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO
Molecular Mass
304.18176
Exact Mass
303.02587607
Charge
0
InChI
InChI=1S/C15H14BrNO/c16-12-5-7-15(14(17)9-12)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,17H2
InChIKey
PVFDEAUBJJBTGH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1ccc2c(c1)CCC2
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc2c(cc1)CCC2
Calculated Properties
JChem
Acid pKa
19.979946
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4206786
LogD (pH = 7.4)
4.4210405
Log P
4.4210453
Molar Refractivity
77.5032
Polarizability
29.138885
Polar Surface Area
35.25
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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