Geometry & MOs

Info

ID:	42850
PubChem CID:	8150096
Reduced:	SN3O3C20H28 (1)
Stoich.:	AB3C3D20E28 (1)
Weight, g/mol:	389.177313
ΔH_f, kcal/mol:	-114.14
Dipole, Da:	7.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831707
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(1S)-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

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH+]4CCC(CC4)C(=O)OC

DOS

IR

Vibrations