Molecule
ID:14217
General Information
Molecular Formula
C₁₁H₁₁BrN₂O₃
Molecular Mass
299.12064
Exact Mass
297.99530422
Charge
0
InChI
InChI=1S/C11H11BrN2O3/c12-8-4-7(5-13-6-8)10(15)14-3-1-2-9(14)11(16)17/h4-6,9H,1-3H2,(H,16,17)
InChIKey
UHULSHPYMBDAHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)c1cncc(c1)Br
Isomeric Smiles
N1(C(CCC1)C(=O)O)C(=O)c1cc(cnc1)Br
Calculated Properties
JChem
Acid pKa
2.6093051
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9606782
LogD (pH = 7.4)
-2.5927973
Log P
0.5738601
Molar Refractivity
63.7666
Polarizability
24.306952
Polar Surface Area
70.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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