Molecule

ID:103089

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₅S
Molecular Mass
358.36846
Exact Mass
358.06234256
Charge
0
InChI
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
InChIKey
VBRNLOQCBCPPHL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O)O
Isomeric Smiles
Cc1cc(/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)O)c(O)cc1
Calculated Properties
JChem
Acid pKa
-2.4549575
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.067137
LogD (pH = 7.4)
1.5703545
Log P
2.4063923
Molar Refractivity
96.4527
Polarizability
36.641953
Polar Surface Area
119.55
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
References
Bioactivity
Navigation