Geometry & MOs

Info

ID:	133745
PubChem CID:	51585701
Reduced:	N2O3C25H35 (1)
Stoich.:	A2B3C25D35 (1)
Weight, g/mol:	323.150801
ΔH_f, kcal/mol:	-86.84
Dipole, Da:	2.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134037
Charge, e:	1

Chem-info

IUPAC name:

5-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)-1,4-dihydropyrazolo[1,5-a]pyrimidin-8-ium-7-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2(CC[NH+](CC2)CC3=CC=C(C=C3)OCCN4CCOCC4)O

DOS

IR

Vibrations