Molecule

ID:25359

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂BrNO₂
Molecular Mass
342.18668
Exact Mass
341.00514063
Charge
0
InChI
InChI=1S/C17H12BrNO2/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,20,21)
InChIKey
TXXDVCJNYMPINL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)Br)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5867803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1834843
LogD (pH = 7.4)
1.7519089
Log P
5.103733
Molar Refractivity
84.6637
Polarizability
34.630756
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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