Geometry & MOs

Info

ID:	40238
PubChem CID:	8143791
Reduced:	OSN3C20H28 (1)
Stoich.:	ABC3D20E28 (1)
Weight, g/mol:	357.187484
ΔH_f, kcal/mol:	-30.83
Dipole, Da:	7.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822772
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@H](C1)CCC[NH+]2CC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3

DOS

IR

Vibrations