Molecule

ID:44903

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O₃
Molecular Mass
275.09924
Exact Mass
273.99530422
Charge
0
InChI
InChI=1S/C9H11BrN2O3/c1-12(15-3)9(13)8-7(14-2)4-6(10)5-11-8/h4-5H,1-3H3
InChIKey
OTKONIFRHMHLGF-UHFFFAOYSA-N
Canonic Smiles
CON(C(=O)c1ncc(cc1OC)Br)C
Isomeric Smiles
c1(cnc(c(c1)OC)C(=O)N(C)OC)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2016003
LogD (pH = 7.4)
1.2016004
Log P
1.2016004
Molar Refractivity
57.8371
Polarizability
22.205334
Polar Surface Area
51.66
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
References
Bioactivity
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