Molecule

ID:1973

General Information
Structure
Molecular Formula
C₁₄H₁₁F₃N₂O₃S
Molecular Mass
344.3089496
Exact Mass
344.04424788
Charge
0
InChI
InChI=1S/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
InChIKey
DVTYOTODFLDHRL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cc(cc1F)F
Isomeric Smiles
c1cc(ccc1C(=O)NCc1c(cc(cc1F)F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.949474
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8061582
LogD (pH = 7.4)
1.8050878
Log P
1.8061719
Molar Refractivity
77.4528
Polarizability
29.200445
Polar Surface Area
89.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.32
LOG S
-4.45
Solubility (Water)
1.23e-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