Molecule

ID:43372

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrN₂O₂
Molecular Mass
331.16404
Exact Mass
330.0003896
Charge
0
InChI
InChI=1S/C15H11BrN2O2/c1-20-15(19)12-3-2-8-18-9-13(17-14(12)18)10-4-6-11(16)7-5-10/h2-9H,1H3
InChIKey
LTPZYWPWIVOXAU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccn2c1nc(c2)c1ccc(cc1)Br
Isomeric Smiles
c12nc(cn2cccc1C(=O)OC)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.542851
LogD (pH = 7.4)
3.5645702
Log P
3.5648546
Molar Refractivity
80.3487
Polarizability
31.370583
Polar Surface Area
43.6
Rotatable Bonds
3
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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