Geometry & MOs

Info

ID:	133958
PubChem CID:	51620459
Reduced:	N3O4C16H26 (1)
Stoich.:	A3B4C16D26 (1)
Weight, g/mol:	393.229051
ΔH_f, kcal/mol:	-152.39
Dipole, Da:	6.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755982
Charge, e:	1

Chem-info

IUPAC name:

1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-4-ium-1-yl)ethanone

Drug info:

PubChemData

Smile

CC[NH+](CC)CC[NH2+][C@H](CC(=O)NC1=CC(=CC=C1)O)C(=O)[O-]

DOS

IR

Vibrations