Molecule

ID:43487

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₂
Molecular Mass
229.0308
Exact Mass
227.95343941
Charge
0
InChI
InChI=1S/C7H5BrN2O2/c8-5-1-4-3-12-7(11)10-6(4)9-2-5/h1-2H,3H2,(H,9,10,11)
InChIKey
UQKSYBHWHOLZKA-UHFFFAOYSA-N
Canonic Smiles
O=C1OCc2c(N1)ncc(c2)Br
Isomeric Smiles
N1c2c(COC1=O)cc(cn2)Br
Calculated Properties
JChem
Acid pKa
12.769739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7269615
LogD (pH = 7.4)
1.7270099
Log P
1.7270124
Molar Refractivity
46.8786
Polarizability
17.335573
Polar Surface Area
51.22
Rotatable Bonds
0
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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