Molecule

ID:4716

General Information
Structure
Molecular Formula
C₁₈H₁₁F₃N₂O₂S
Molecular Mass
376.3523496
Exact Mass
376.04933326
Charge
0
InChI
InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
InChIKey
KYHVTMFADJNSGS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c2c1cccc2)Cc1sc2c(n1)c(F)c(cc2F)F
Isomeric Smiles
c1c2c(ccc1)c(cn2CC(=O)O)Cc1sc2c(c(F)c(F)cc2F)n1
Calculated Properties
JChem
Acid pKa
4.215478
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9934497
LogD (pH = 7.4)
1.2752192
Log P
4.2994037
Molar Refractivity
89.0083
Polarizability
35.4426
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.94
LOG S
-4.53
Solubility (Water)
1.10e-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