Molecule
ID:37760
General Information
Molecular Formula
C₁₇H₁₁F₂N₃O₄S
Molecular Mass
391.3487464
Exact Mass
391.04383329
Charge
0
InChI
InChI=1S/C17H11F2N3O4S/c18-12-6-3-10(7-13(12)19)20-15(23)16-22-21-14(27-16)8-26-11-4-1-9(2-5-11)17(24)25/h1-7H,8H2,(H,20,23)(H,24,25)
InChIKey
GSICVCMBBDYFPC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)COc1ccc(cc1)C(=O)O)Nc1ccc(c(c1)F)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(c(c1)F)F)COc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.352698
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6238763
LogD (pH = 7.4)
-0.22837977
Log P
2.8006766
Molar Refractivity
94.4917
Polarizability
33.967
Polar Surface Area
101.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...