Geometry & MOs

Info

ID:	51777
PubChem CID:	12014516
Reduced:	PO5H34C36 (1)
Stoich.:	AB5C34D36 (1)
Weight, g/mol:	343.120843
ΔH_f, kcal/mol:	-114.19
Dipole, Da:	2.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789156
Charge, e:	0

Chem-info

IUPAC name:

1-(5-benzoyl-3-naphthalen-2-yl-4H-1,2-oxazol-5-yl)ethanone

Drug info:

PubChemData

Smile

CC1(OC(=C(C(=O)O1)C(C)(C)/C(=C/[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C(=O)C5=CC=CC=C5)O)C

DOS

IR

Vibrations