Molecule

ID:64471

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)6-5-12-7(10)3-2-4-8(12)11-6/h2-5H,1H3
InChIKey
CKKPLEFSWHGVNO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cn2c(n1)cccc2Br
Isomeric Smiles
n12c(nc(c1)C(=O)OC)cccc2Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4087627
LogD (pH = 7.4)
1.4178674
Log P
1.4179848
Molar Refractivity
54.9945
Polarizability
20.71347
Polar Surface Area
43.6
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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