Molecule

ID:6186

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₃
Molecular Mass
273.08336
Exact Mass
271.97965416
Charge
0
InChI
InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChIKey
XFYYQDHEDOXWGA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cn1)Br)CCC(=O)O
Isomeric Smiles
Brc1cnc(cc1)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1743557
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3019485
LogD (pH = 7.4)
-2.2958047
Log P
0.73427516
Molar Refractivity
57.5937
Polarizability
21.583937
Polar Surface Area
79.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.61
LOG S
-2.87
Solubility (Water)
3.68e-01 g/l
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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