Geometry & MOs

Info

ID:	142035
PubChem CID:	52970718
Reduced:	S2O3N5C19H26 (1)
Stoich.:	A2B3C5D19E26 (1)
Weight, g/mol:	445.190952
ΔH_f, kcal/mol:	-83.21
Dipole, Da:	3.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903943
Charge, e:	1

Chem-info

IUPAC name:

methyl 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

C1CC2=C(NC(=O)[N+](=C2C1)CCCN3CCOCC3)SCC(=O)NC4=NC=CS4

DOS

IR

Vibrations