Geometry & MOs

Info

ID:	42094
PubChem CID:	8149175
Reduced:	OSN3C19H28 (1)
Stoich.:	ABC3D19E28 (1)
Weight, g/mol:	345.187484
ΔH_f, kcal/mol:	-33.98
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833990
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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)[NH+]4CCC[C@@H](C4)C

DOS

IR

Vibrations