Geometry & MOs

Info

ID:	123532
PubChem CID:	50852551
Reduced:	SH14C17 (1)
Stoich.:	AB14C17 (1)
Weight, g/mol:	427.199488
ΔH_f, kcal/mol:	50.71
Dipole, Da:	2.23
IP(EA), eV:	-8.16(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethoxycarbonyl-2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)SCC3=C2CC4=CC=CC=C43

DOS

IR

Vibrations