Geometry & MOs

Info

ID:	42511
PubChem CID:	8149639
Reduced:	SO3N4C20H31 (1)
Stoich.:	AB3C4D20E31 (1)
Weight, g/mol:	426.188961
ΔH_f, kcal/mol:	-117.3
Dipole, Da:	6.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814225
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1R)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C(=O)OCC)C

DOS

IR

Vibrations