Molecule

ID:113271

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O₃
Molecular Mass
287.10994
Exact Mass
285.99530422
Charge
0
InChI
InChI=1S/C10H11BrN2O3/c11-7-4-5-8(12-6-7)13-9(14)2-1-3-10(15)16/h4-6H,1-3H2,(H,15,16)(H,12,13,14)
InChIKey
OZNDTAVITINDOV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cn1)Br)CCCC(=O)O
Isomeric Smiles
N(c1ncc(Br)cc1)C(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7242324
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.20744847
LogD (pH = 7.4)
-1.6932726
Log P
1.4360497
Molar Refractivity
62.1947
Polarizability
23.380026
Polar Surface Area
79.29
Rotatable Bonds
5
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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