Geometry & MOs

Info

ID:	36781
PubChem CID:	8012631
Reduced:	NOC8H11 (3)
Stoich.:	ABC8D11 (3)
Weight, g/mol:	314.079038
ΔH_f, kcal/mol:	-42.24
Dipole, Da:	8.32
IP(EA), eV:	-6.98(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-methoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=C(C=CC(=C1)OC)OC)[NH+]2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

DOS

IR

Vibrations