Geometry & MOs

Info

ID:	42658
PubChem CID:	8149827
Reduced:	OSN3C18H25 (1)
Stoich.:	ABC3D18E25 (1)
Weight, g/mol:	332.179659
ΔH_f, kcal/mol:	-46.3
Dipole, Da:	2.66
IP(EA), eV:	-8.59(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclopentyl-[(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

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NC4CCCC4

DOS

IR

Vibrations