Geometry & MOs

Info

ID:	136625
PubChem CID:	52075261
Reduced:	O3N4C26H33 (1)
Stoich.:	A3B4C26D33 (1)
Weight, g/mol:	493.237029
ΔH_f, kcal/mol:	-45.99
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.019412
Charge, e:	1

Chem-info

IUPAC name:

1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=C(C=C2)OC(C)C)C[NH+]3CCC(CC3)C(=O)NCC4=CC=NC=C4

DOS

IR

Vibrations