Geometry & MOs

Info

ID:	425462
PubChem CID:	135126412
Reduced:	ClFIN2H3C8 (1)
Stoich.:	ABCD2E3F8 (1)
Weight, g/mol:	570.199109
ΔH_f, kcal/mol:	47.83
Dipole, Da:	1.56
IP(EA), eV:	-9.96(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=C(C=NC(=C1Cl)C(=CI)F)C#N

DOS

IR

Vibrations