Geometry & MOs

Info

ID:	36961
PubChem CID:	8015385
Reduced:	N2O4C23H27 (1)
Stoich.:	A2B4C23D27 (1)
Weight, g/mol:	369.114713
ΔH_f, kcal/mol:	-85.85
Dipole, Da:	8.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807872
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(dimethylamino)benzoate

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CC3=CC(=O)OC4=C3C=CC(=C4)OC

DOS

IR

Vibrations