Geometry & MOs

Info

ID:	138208
PubChem CID:	52327966
Reduced:	N3O5C21H21 (1)
Stoich.:	A3B5C21D21 (1)
Weight, g/mol:	399.125277
ΔH_f, kcal/mol:	-96.45
Dipole, Da:	6.28
IP(EA), eV:	-9.01(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl 2-[[(3S,4S,5R)-3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1CC2=C(C=CC(=C2)[N+](=O)[O-])N3[C@H]1[C@@H]4C[C@H](C3)C5=CC=CC(=O)N5C4

DOS

IR

Vibrations