Molecule

ID:54590

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)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,1H3,(H,11,12)
InChIKey
PMCRRTVKYSKHJI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ncc(c2)Br
Isomeric Smiles
c1(cnc2c(c1)cc([nH]2)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
10.475383
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9135029
LogD (pH = 7.4)
1.9136995
Log P
1.9140282
Molar Refractivity
54.4658
Polarizability
21.293789
Polar Surface Area
54.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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