Molecule

ID:57548

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₂O₃
Molecular Mass
295.08888
Exact Mass
293.96400409
Charge
0
InChI
InChI=1S/C11H7BrN2O3/c12-7-1-3-8(4-2-7)17-10-6-13-9(5-14-10)11(15)16/h1-6H,(H,15,16)
InChIKey
AWKMMCMZHQDUPE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Oc1cnc(cn1)C(=O)O
Isomeric Smiles
c1(ncc(nc1)Oc1ccc(Br)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5741153
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5242827
LogD (pH = 7.4)
-0.90714574
Log P
2.4448316
Molar Refractivity
62.8055
Polarizability
24.177097
Polar Surface Area
72.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation