Molecule

ID:56212

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂BrNO₂
Molecular Mass
342.18668
Exact Mass
341.00514063
Charge
0
InChI
InChI=1S/C17H12BrNO2/c1-10-7-12(18)8-13-14(17(20)21)9-15(19-16(10)13)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)
InChIKey
GNZJSUBMTVWHNN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c2c(c1)c(cc(n2)c1ccccc1)C(=O)O
Isomeric Smiles
c1(cc(C(=O)O)c2c(c(cc(c2)Br)C)n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5738506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1819584
LogD (pH = 7.4)
1.7513336
Log P
5.103733
Molar Refractivity
84.6637
Polarizability
34.632923
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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