Geometry & MOs

Info

ID:	166907
PubChem CID:	74752800
Reduced:	O3N4C25H29 (1)
Stoich.:	A3B4C25D29 (1)
Weight, g/mol:	499.237902
ΔH_f, kcal/mol:	10.7
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761349
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCC[NH+]2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)N4C=CN=C4

DOS

IR

Vibrations