Molecule

ID:2422

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₂F₃NO₅
Molecular Mass
415.3188896
Exact Mass
415.06675715
Charge
0
InChI
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
InChIKey
NQOOJFXBGLOGTC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1Oc1c(N2c2cccc(c2)C(F)(F)F)cccc1C(=O)O
Isomeric Smiles
FC(F)(F)c1cccc(N2c3cccc(c3Oc3c2cccc3C(=O)O)C(=O)O)c1
Calculated Properties
JChem
Acid pKa
3.9468548
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4706378
LogD (pH = 7.4)
-0.98298556
Log P
5.0148616
Molar Refractivity
99.8874
Polarizability
36.50795
Polar Surface Area
87.07
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.04
LOG S
-4.71
Solubility (Water)
8.17e-03 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