Geometry & MOs

Info

ID:	173438
PubChem CID:	75637858
Reduced:	S2N4O5H19C21 (1)
Stoich.:	A2B4C5D19E21 (1)
Weight, g/mol:	472.053408
ΔH_f, kcal/mol:	-68.94
Dipole, Da:	7.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.067045
Charge, e:	-1

Chem-info

IUPAC name:

4-(4-chlorophenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methoxycarbonyl-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)CN(CCC#N)S(=O)(=O)C)C(=NC2=S)[O-]

DOS

IR

Vibrations