Geometry & MOs

Info

ID:	425511
PubChem CID:	135126590
Reduced:	O3N4C19H20 (1)
Stoich.:	A3B4C19D20 (1)
Weight, g/mol:	486.141594
ΔH_f, kcal/mol:	-38.94
Dipole, Da:	3.78
IP(EA), eV:	-8.58(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CN=C(C=C1)NC(=O)C2=CC3=C(C=C2)N(N=C3)C4CCCCO4

DOS

IR

Vibrations