Geometry & MOs

Info

ID:	36798
PubChem CID:	8012884
Reduced:	O2N3C21H28 (1)
Stoich.:	A2B3C21D28 (1)
Weight, g/mol:	398.147786
ΔH_f, kcal/mol:	-17.46
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752433
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2CC[NH+](CC2)C)NC(=O)CC3=CC=C(C=C3)OC

DOS

IR

Vibrations