Geometry & MOs

Info

ID:	192255
PubChem CID:	78250435
Reduced:	SO2N5C27H29 (1)
Stoich.:	AB2C5D27E29 (1)
Weight, g/mol:	404.121492
ΔH_f, kcal/mol:	4.33
Dipole, Da:	4.51
IP(EA), eV:	-9.1(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C3NN=C(N3C4=C(C2=O)C5(CCCCC5)CC6=CC=CC=C64)SCC(=O)N

DOS

IR

Vibrations