Molecule

ID:33754

General Information
Structure
Molecular Formula
C₁₁H₁₁BrN₂O₃
Molecular Mass
299.12064
Exact Mass
297.99530422
Charge
0
InChI
InChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKey
TXZIGOBIIZTCGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.2730513
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47185093
LogD (pH = 7.4)
-1.5924658
Log P
1.450774
Molar Refractivity
76.4626
Polarizability
24.277344
Polar Surface Area
68.26
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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