Molecule

ID:44579

General Information
Structure
Molecular Formula
C₁₁H₇BrN₂O₂
Molecular Mass
279.08948
Exact Mass
277.96908947
Charge
0
InChI
InChI=1S/C11H7BrN2O2/c12-9-5-13-11(14-6-9)16-10-3-1-8(7-15)2-4-10/h1-7H
InChIKey
WXGYDPASLRDTIR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Oc1ncc(cn1)Br
Isomeric Smiles
c1(ncc(cn1)Br)Oc1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7100635
LogD (pH = 7.4)
2.7100637
Log P
2.7100637
Molar Refractivity
63.1159
Polarizability
23.648098
Polar Surface Area
52.08
Rotatable Bonds
3
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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