Molecule

ID:12252

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂O₂
Molecular Mass
253.0522
Exact Mass
251.95343941
Charge
0
InChI
InChI=1S/C9H5BrN2O2/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6/h1-4H,(H,13,14)
InChIKey
ISJKXVUODLFGIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(n1)c(Br)cnc2
Isomeric Smiles
n1c(ccc2cncc(c12)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.649846
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.15884776
LogD (pH = 7.4)
-1.6134114
Log P
1.5238465
Molar Refractivity
52.3294
Polarizability
21.240963
Polar Surface Area
63.08
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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