Molecule

ID:57029

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrNO₃
Molecular Mass
344.1595
Exact Mass
342.98440519
Charge
0
InChI
InChI=1S/C16H10BrNO3/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(18-14)9-1-4-11(19)5-2-9/h1-8,19H,(H,20,21)
InChIKey
UGYLWYNSKRKEBR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5577466
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3489447
LogD (pH = 7.4)
0.9260449
Log P
4.2867465
Molar Refractivity
81.6034
Polarizability
33.495323
Polar Surface Area
70.42
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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