Molecule

ID:90597

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-6(10)2-5-4-11-12-8(5)7/h2-4H,1H3,(H,11,12)
InChIKey
QQXHHJBRURQNLO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc2c1[nH]nc2
Isomeric Smiles
[nH]1c2c(cc(cc2cn1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.041754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0684123
LogD (pH = 7.4)
2.0589817
Log P
2.0685372
Molar Refractivity
55.7212
Polarizability
21.890194
Polar Surface Area
54.98
Rotatable Bonds
2
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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