Molecule

ID:66638

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂
Molecular Mass
281.10536
Exact Mass
279.98473954
Charge
0
InChI
InChI=1S/C11H9BrN2O2/c12-9-5-13-11(14-6-9)16-10-3-1-8(7-15)2-4-10/h1-6,15H,7H2
InChIKey
XWZWLZHGGKKQPU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)Oc1ncc(cn1)Br
Isomeric Smiles
C(O)c1ccc(cc1)Oc1ncc(cn1)Br
Calculated Properties
JChem
Acid pKa
14.9741745
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2302115
LogD (pH = 7.4)
2.2302115
Log P
2.2302115
Molar Refractivity
63.3478
Polarizability
24.193739
Polar Surface Area
55.24
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