Molecule

ID:5671

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₄F₃N₃O₂
Molecular Mass
373.3285696
Exact Mass
373.10381136
Charge
0
InChI
InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
InChIKey
DDDLGNOZDKDSEG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccncc1
Isomeric Smiles
c1cc(C(F)(F)F)cc(c1)NC(=O)Nc1ccc(cc1)Oc1ccncc1
Calculated Properties
JChem
Acid pKa
11.540976
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8080454
LogD (pH = 7.4)
4.2655196
Log P
4.2791185
Molar Refractivity
96.1104
Polarizability
34.565094
Polar Surface Area
63.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.95
LOG S
-5.08
Solubility (Water)
3.11e-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