Molecule

ID:117993

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-12-8(9(13)14)6-3-2-5(10)4-7(6)11-12/h2-4H,1H3,(H,13,14)
InChIKey
QNIIYXJKTORVOF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nn(c2C(=O)O)C
Isomeric Smiles
c1(n(nc2c1ccc(c2)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2285514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12838697
LogD (pH = 7.4)
-1.3176556
Log P
2.1227696
Molar Refractivity
65.7961
Polarizability
21.599257
Polar Surface Area
55.12
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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