Geometry & MOs

Info

ID:	132959
PubChem CID:	51453261
Reduced:	SO3N4C26H42 (1)
Stoich.:	AB3C4D26E42 (1)
Weight, g/mol:	480.086546
ΔH_f, kcal/mol:	-124.21
Dipole, Da:	4.34
IP(EA), eV:	-8.45(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(3R,4S)-5-cyano-3-methoxycarbonyl-4-(2-nitrophenyl)-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CC1CCC(C(C1)N2C(=O)C3CCCCC3N4C2=NN=C4SCCC5CCC(CC5)OC)OC

DOS

IR

Vibrations