Geometry & MOs

Info

ID:	167553
PubChem CID:	74845206
Reduced:	O2N3C24H38 (1)
Stoich.:	A2B3C24D38 (1)
Weight, g/mol:	404.209993
ΔH_f, kcal/mol:	-83.87
Dipole, Da:	4.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752939
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-N-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)CC(=O)N1CCC(CC1)[NH+]2CCCC(C2)C(=O)NCC3=CC=CC=C3

DOS

IR

Vibrations