Geometry & MOs

Info

ID:	132947
PubChem CID:	51450166
Reduced:	SN3O3H14C17 (1)
Stoich.:	AB3C3D14E17 (1)
Weight, g/mol:	335.025716
ΔH_f, kcal/mol:	-3.37
Dipole, Da:	5.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.123505
Charge, e:	-1

Chem-info

IUPAC name:

(3S,4R)-4-(2-chlorophenyl)-5-cyano-3-methoxycarbonyl-6-methylsulfanyl-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1[C@H](N2C3=CC=CC=C3N=C2N=C1[O-])C4=CC=CS4

DOS

IR

Vibrations