Geometry & MOs

Info

ID:	149294
PubChem CID:	53788966
Reduced:	SN5O5C20H26 (1)
Stoich.:	AB5C5D20E26 (1)
Weight, g/mol:	545.207447
ΔH_f, kcal/mol:	-104.94
Dipole, Da:	4.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781919
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(=O)SC(C)(C)C(=O)NC1=C[N+](=NO1)N2CCN(CC2)C(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations