Geometry & MOs

Info

ID:	43664
PubChem CID:	10321611
Reduced:	OF3N4H23C25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	452.194737
ΔH_f, kcal/mol:	-102.44
Dipole, Da:	4.94
IP(EA), eV:	-8.62(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (5E)-4-benzyl-5-[(3-methoxyphenyl)methylidene]-3-oxo-2H-pyrazin-1-ium-1-carboxylate;formate

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)NC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)COC

DOS

IR

Vibrations