Molecule

ID:4897

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅F₃N₂O₅S
Molecular Mass
404.3609096
Exact Mass
404.06537725
Charge
0
InChI
InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
InChIKey
MKRPIBSCGZAUCH-OAHLLOKOSA-N
Canonic Smiles
ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N
Isomeric Smiles
c1ccccc1Oc1ccc(cc1)S(=O)(=O)C[C@@](C(F)(F)F)(N)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.598151
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.5794723
LogD (pH = 7.4)
1.5533631
Log P
1.5799164
Molar Refractivity
88.5871
Polarizability
34.97947
Polar Surface Area
118.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.4
LOG S
-4.19
Solubility (Water)
2.58e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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