Molecule

ID:54873

General Information
Structure
Molecular Formula
C₁₅H₁₁BrFNO₃
Molecular Mass
352.1551432
Exact Mass
350.99063344
Charge
0
InChI
InChI=1S/C15H11BrFNO3/c1-21-15(20)9-2-4-13(12(17)7-9)18-8-10-6-11(16)3-5-14(10)19/h2-8,19H,1H3/b18-8+
InChIKey
MVKPGHGMXQHCQC-QGMBQPNBSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)F)/N=C/c1cc(Br)ccc1O
Isomeric Smiles
c1(/C=N/c2c(cc(C(=O)OC)cc2)F)c(ccc(c1)Br)O
Calculated Properties
JChem
Acid pKa
8.399826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4583297
LogD (pH = 7.4)
4.4177513
Log P
4.458873
Molar Refractivity
83.233
Polarizability
30.077078
Polar Surface Area
58.89
Rotatable Bonds
4
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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