Molecule

ID:66629

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₂O₃
Molecular Mass
295.08888
Exact Mass
293.96400409
Charge
0
InChI
InChI=1S/C11H7BrN2O3/c12-8-5-13-11(14-6-8)17-9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16)
InChIKey
BGVNFFKTAKKZBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Oc1ncc(cn1)Br
Isomeric Smiles
C(=O)(c1ccc(cc1)Oc1ncc(cn1)Br)O
Calculated Properties
JChem
Acid pKa
4.2372775
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3716706
LogD (pH = 7.4)
-0.35260668
Log P
2.6551442
Molar Refractivity
63.7881
Polarizability
24.180708
Polar Surface Area
72.31
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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