Geometry & MOs

Info

ID:	127645
PubChem CID:	51010039
Reduced:	S2N7H33C42 (1)
Stoich.:	A2B7C33D42 (1)
Weight, g/mol:	154.062994
ΔH_f, kcal/mol:	243.89
Dipole, Da:	2.79
IP(EA), eV:	-8.32(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R)-5-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

Drug info:

PubChemData

Smile

CC(C)CN1[C@@H]2C3=C(C4=C(C(=NN=C4S3)C5=CC=CC=C5)C6=CC=CC=C6)N[C@H]1C7=C(N2)C8=C(C(=NN=C8S7)C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations