Geometry & MOs

Info

ID:	130727
PubChem CID:	51096855
Reduced:	ON4H18C20 (1)
Stoich.:	AB4C18D20 (1)
Weight, g/mol:	258.100442
ΔH_f, kcal/mol:	82.62
Dipole, Da:	4.58
IP(EA), eV:	-9.67(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(cyanomethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

Drug info:

PubChemData

Smile

C1CC1N(CC2=CC=NC=C2)C(=O)C3=CN=C(N=C3)C4=CC=CC=C4

DOS

IR

Vibrations