Geometry & MOs

Info

ID:	142036
PubChem CID:	52970859
Reduced:	SN4O4C22H29 (1)
Stoich.:	AB4C4D22E29 (1)
Weight, g/mol:	459.206602
ΔH_f, kcal/mol:	-142.77
Dipole, Da:	6.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901124
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[2-[[1-[3-(dimethylamino)propyl]-2-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-4-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CN(C)CCC[N+]1=C2CCCC2=C(NC1=O)SCC(=O)NC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations