Geometry & MOs

Info

ID:	60503
PubChem CID:	26697103
Reduced:	O3N4C25H29 (1)
Stoich.:	A3B4C25D29 (1)
Weight, g/mol:	417.229051
ΔH_f, kcal/mol:	9.08
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752246
Charge, e:	1

Chem-info

IUPAC name:

(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C=C2/C=C/C(=O)NCC[NH+]3CCOCC3)C4=CC=CC=C4

DOS

IR

Vibrations