Geometry & MOs

Info

ID:	42758
PubChem CID:	8149963
Reduced:	OSN5C22H29 (1)
Stoich.:	ABC5D22E29 (1)
Weight, g/mol:	350.190223
ΔH_f, kcal/mol:	-0.61
Dipole, Da:	3.34
IP(EA), eV:	-8.67(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-ethoxypropyl-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCN(CC3)C4=CC=CC=N4)C

DOS

IR

Vibrations