Geometry & MOs

Info

ID:	425517
PubChem CID:	135126598
Reduced:	OF3N4H19C29 (1)
Stoich.:	AB3C4D19E29 (1)
Weight, g/mol:	544.183459
ΔH_f, kcal/mol:	-13.96
Dipole, Da:	8.98
IP(EA), eV:	-8.79(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=NC=CC(=C2)C(F)(F)F)C#CC3=CC4=C(C=C3)N(C=N4)C5=CC=CC=C5

DOS

IR

Vibrations