Molecule

ID:64812

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)7-5-12-3-2-6(10)4-8(12)11-7/h2-5H,1H3
InChIKey
UJDPPXFYVNORQM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cn2c(n1)cc(cc2)Br
Isomeric Smiles
c1(ccn2c(c1)nc(c2)C(=O)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7100462
LogD (pH = 7.4)
1.717533
Log P
1.7176293
Molar Refractivity
55.2125
Polarizability
20.671104
Polar Surface Area
43.6
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
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References
Bioactivity
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