Geometry & MOs

Info

ID:	151105
PubChem CID:	53790803
Reduced:	OF3N9H18C21 (1)
Stoich.:	AB3C9D18E21 (1)
Weight, g/mol:	468.251189
ΔH_f, kcal/mol:	-28.58
Dipole, Da:	6.09
IP(EA), eV:	-9.1(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybutylidene]-1,4,5,6-tetrahydropentalen-2-one

Drug info:

PubChemData

Smile

CC1=NC(=C2CCC(=O)N(C2=N1)CN3CC=C(N=C3)C4=CC=CC=C4N5C=NN=N5)C(F)(F)F

DOS

IR

Vibrations