Geometry & MOs

Info

ID:	42696
PubChem CID:	8149879
Reduced:	OSN4C23H27 (1)
Stoich.:	ABC4D23E27 (1)
Weight, g/mol:	406.182733
ΔH_f, kcal/mol:	15.18
Dipole, Da:	10.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837230
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)[NH2+]CCC4=CNC5=CC=CC=C54

DOS

IR

Vibrations