Geometry & MOs

Info

ID:	34352
PubChem CID:	7890887
Reduced:	ClNO2H6C9 (2)
Stoich.:	ABC2D6E9 (2)
Weight, g/mol:	381.132471
ΔH_f, kcal/mol:	-112.02
Dipole, Da:	2.19
IP(EA), eV:	-8.93(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-aminobenzoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=C2O)C(=O)OCC(=O)NC3=C(C=C(C=N3)Cl)Cl

DOS

IR

Vibrations