Molecule

ID:66628

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrN₂O₃
Molecular Mass
309.11546
Exact Mass
307.97965416
Charge
0
InChI
InChI=1S/C12H9BrN2O3/c1-17-11(16)8-2-4-10(5-3-8)18-12-14-6-9(13)7-15-12/h2-7H,1H3
InChIKey
CVRYSDLIBPCSQF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Oc1ncc(cn1)Br
Isomeric Smiles
C(=O)(c1ccc(cc1)Oc1ncc(cn1)Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.001038
LogD (pH = 7.4)
3.0010383
Log P
3.0010383
Molar Refractivity
68.5572
Polarizability
26.217096
Polar Surface Area
61.31
Rotatable Bonds
4
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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