Geometry & MOs

Info

ID:	26690
PubChem CID:	794617
Reduced:	N2O4C16H17 (1)
Stoich.:	A2B4C16D17 (1)
Weight, g/mol:	332.075012
ΔH_f, kcal/mol:	-120.84
Dipole, Da:	2.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934158
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-acetyl-4-(2-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)OCC[N+]2=CC=CC(=C2)C(=O)O

DOS

IR

Vibrations