Geometry & MOs

Info

ID:	162998
PubChem CID:	57581316
Reduced:	O3C16H21 (1)
Stoich.:	A3B16C21 (1)
Weight, g/mol:	583.268236
ΔH_f, kcal/mol:	-87.08
Dipole, Da:	3.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776769
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenylpyridin-4-yl]pyrrole-1-carboxylate

Drug info:

PubChemData

Smile

CC(CCC(=O)[O-])(C1=CC2=C(CCCC2)C=C1)OC

DOS

IR

Vibrations