Molecule

ID:33779

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃O₃
Molecular Mass
286.08212
Exact Mass
284.97490313
Charge
0
InChI
InChI=1S/C9H8BrN3O3/c1-5-7(8(9(14)15)12-16-5)4-13-3-6(10)2-11-13/h2-3H,4H2,1H3,(H,14,15)
InChIKey
VDAQGHHETFQEAS-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)Cc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)Cn1ncc(c1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6780548
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3195235
LogD (pH = 7.4)
-1.8128632
Log P
1.5018716
Molar Refractivity
70.6727
Polarizability
21.78923
Polar Surface Area
81.15
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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