Molecule

ID:98482

General Information
Structure
Molecular Formula
C₁₃H₉BF₃NO₅
Molecular Mass
327.0204696
Exact Mass
327.05258745
Charge
0
InChI
InChI=1S/C13H9BF3NO5/c15-13(16,17)8-4-5-12(11(6-8)18(21)22)23-10-3-1-2-9(7-10)14(19)20/h1-7,19-20H
InChIKey
UYSSHRQLWIRFRP-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
Isomeric Smiles
B(c1cc(ccc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.638065
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.9048858
LogD (pH = 7.4)
3.8809254
Log P
3.9052
Molar Refractivity
70.1427
Polarizability
27.030897
Polar Surface Area
95.51
Rotatable Bonds
5
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