Geometry & MOs

Info

ID:	298561
PubChem CID:	117651109
Reduced:	FPN6O8C21H25 (1)
Stoich.:	ABC6D8E21F25 (1)
Weight, g/mol:	200.104859
ΔH_f, kcal/mol:	-271.8
Dipole, Da:	7.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875257
Charge, e:	0

Chem-info

IUPAC name:

2,5-diethyl-2,5-dimethyl-1,3-dioxane-4,6-dione

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC)N(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2NC(=NC3=O)N)(C)F)O)[P+](=O)OC4=CC=CC=C4

DOS

IR

Vibrations