Geometry & MOs

Info

ID:	173821
PubChem CID:	75688334
Reduced:	N3O4C24H34 (1)
Stoich.:	A3B4C24D34 (1)
Weight, g/mol:	387.276001
ΔH_f, kcal/mol:	-117.09
Dipole, Da:	5.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.066761
Charge, e:	1

Chem-info

IUPAC name:

4-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-4-ium-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)C[NH+]2CCN(C(C2)CCO)CC3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations