Geometry & MOs

Info

ID:	42875
PubChem CID:	8150127
Reduced:	OS2N3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	360.12043
ΔH_f, kcal/mol:	-1.51
Dipole, Da:	2.03
IP(EA), eV:	-8.62(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NCC4=CC=CS4

DOS

IR

Vibrations