Geometry & MOs

Info

ID:	42262
PubChem CID:	8149369
Reduced:	SN3O3C21H30 (1)
Stoich.:	AB3C3D21E30 (1)
Weight, g/mol:	403.192963
ΔH_f, kcal/mol:	-122.5
Dipole, Da:	8.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831123
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)[C@H](C)C2=NC3=C(C4=C(S3)C[C@@H](CC4)C)C(=O)N2

DOS

IR

Vibrations