Geometry & MOs

Info

ID:	142105
PubChem CID:	52981461
Reduced:	O2N4H19C22 (1)
Stoich.:	A2B4C19D22 (1)
Weight, g/mol:	501.206385
ΔH_f, kcal/mol:	4.61
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107290
Charge, e:	0

Chem-info

IUPAC name:

N-(2-fluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)imino-4a,5,6,7,8,8a-hexahydropyrano[2,3-c]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C(=O)N2)CC(=O)NCC4=CC=NC=C4

DOS

IR

Vibrations