Geometry & MOs

Info

ID:	42202
PubChem CID:	8149301
Reduced:	OSN3C17H25 (1)
Stoich.:	ABC3D17E25 (1)
Weight, g/mol:	320.179659
ΔH_f, kcal/mol:	-50.65
Dipole, Da:	3.28
IP(EA), eV:	-8.52(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN[C@H](C)C1=NC2=C(C3=C(S2)C[C@@H](CC3)C)C(=O)N1

DOS

IR

Vibrations