Geometry & MOs

Info

ID:	166870
PubChem CID:	74746643
Reduced:	ClN2C16H20 (1)
Stoich.:	AB2C16D20 (1)
Weight, g/mol:	448.164579
ΔH_f, kcal/mol:	42.27
Dipole, Da:	6.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775651
Charge, e:	0

Chem-info

IUPAC name:

3-O,5-O-diethyl 4-O-[2-(3-fluoroanilino)-2-oxoethyl] 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

Drug info:

PubChemData

Smile

CC[NH+]1CCN2C3=C(C=C(C=C3)Cl)C4=C2C1CCC4

DOS

IR

Vibrations