Geometry & MOs

Info

ID:	42908
PubChem CID:	8150173
Reduced:	SO2N3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	-29.4
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823993
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1R)-1-[methyl(2-phenoxyethyl)amino]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+](C)CCOC4=CC=CC=C4

DOS

IR

Vibrations