Geometry & MOs

Info

ID:	132985
PubChem CID:	51458348
Reduced:	SN3O5C18H18 (1)
Stoich.:	AB3C5D18E18 (1)
Weight, g/mol:	490.180053
ΔH_f, kcal/mol:	-113.78
Dipole, Da:	6.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821645
Charge, e:	-1

Chem-info

IUPAC name:

(3S,4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-methoxycarbonyl-4-(4-propan-2-ylphenyl)-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1[C@H]2[C@H](C(=NC(=C2C#N)SCC(=O)N)[O-])C(=O)OC

DOS

IR

Vibrations