Molecule

ID:74573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c13-12-9-4-2-1-3-8(9)5-6-10(12)17-7-11(14)15-16/h1-6,16H,7H2,(H2,14,15)
InChIKey
IILFGCHWLITFRT-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/COc1ccc2c(c1Br)cccc2)\N
Isomeric Smiles
N(=C(\COc1ccc2c(c1Br)cccc2)/N)/O
Calculated Properties
JChem
Acid pKa
8.9374485
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3103955
LogD (pH = 7.4)
2.2990549
Log P
2.311491
Molar Refractivity
68.4448
Polarizability
27.47964
Polar Surface Area
67.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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