Molecule

ID:114992

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₃
Molecular Mass
297.10476
Exact Mass
295.97965416
Charge
0
InChI
InChI=1S/C11H9BrN2O3/c1-17-7-4-2-3-6(5-7)9-8(12)10(11(15)16)14-13-9/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
MTKDHGBPJVRLNU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1n[nH]c(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1cc(OC)ccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.385909
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.39659765
LogD (pH = 7.4)
-0.9062511
Log P
2.4991708
Molar Refractivity
65.7293
Polarizability
25.800303
Polar Surface Area
75.21
Rotatable Bonds
3
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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