Molecule

ID:65140

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)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
InChIKey
NRTHYMUOIGVFMM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc2c([nH]1)ccc(c2)Br
Isomeric Smiles
c1(ccc2[nH]c(nc2c1)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
7.428024
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.20461
LogD (pH = 7.4)
1.9692578
Log P
2.2092786
Molar Refractivity
54.0938
Polarizability
21.904423
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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