Molecule

ID:66939

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrN₂O
Molecular Mass
289.12736
Exact Mass
287.98982492
Charge
0
InChI
InChI=1S/C13H9BrN2O/c14-8-5-6-12(17)9(7-8)13-15-10-3-1-2-4-11(10)16-13/h1-7,17H,(H,15,16)
InChIKey
DHGHFCLCUPPGKW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1nc2c([nH]1)cccc2)O
Isomeric Smiles
c1(c(cc(cc1)Br)c1nc2c([nH]1)cccc2)O
Calculated Properties
JChem
Acid pKa
8.230372
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.6648495
LogD (pH = 7.4)
3.6878753
Log P
3.7494617
Molar Refractivity
79.6738
Polarizability
28.180492
Polar Surface Area
48.91
Rotatable Bonds
1
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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