Geometry & MOs

Info

ID:	174440
PubChem CID:	75764117
Reduced:	N3O4C20H20 (1)
Stoich.:	A3B4C20D20 (1)
Weight, g/mol:	424.250121
ΔH_f, kcal/mol:	-97.78
Dipole, Da:	8.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.073908
Charge, e:	1

Chem-info

IUPAC name:

3,5-dimethyl-2-phenyl-7-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC1NC(CC(=O)N1)C2=CC=C(C=C2)NC(=O)CC3=CC=CC=C3C(=O)[O-]

DOS

IR

Vibrations