Geometry & MOs

Info

ID:	191495
PubChem CID:	78154613
Reduced:	O3N4H21C22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	366.216809
ΔH_f, kcal/mol:	-21.01
Dipole, Da:	8.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.072504
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1H-indol-3-yl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolidine-3-carboxamide

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)CCC(=O)NCC[N+]3=C4C=CC=CC4=NC(=O)C3=O

DOS

IR

Vibrations