Geometry & MOs

Info

ID:	40240
PubChem CID:	8143793
Reduced:	ClOSN4C21H24 (1)
Stoich.:	ABCD4E21F24 (1)
Weight, g/mol:	357.187484
ΔH_f, kcal/mol:	71.82
Dipole, Da:	2.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833192
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4aS,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[NH+](C1)CN2C(=S)N(C(=N2)COC3=CC=C(C=C3)Cl)CC4=CC=CC=C4

DOS

IR

Vibrations