Geometry & MOs

Info

ID:	165653
PubChem CID:	74579875
Reduced:	ClON5H23C24 (1)
Stoich.:	ABC5D23E24 (1)
Weight, g/mol:	420.111494
ΔH_f, kcal/mol:	102.12
Dipole, Da:	2.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970246
Charge, e:	1

Chem-info

IUPAC name:

1,3-benzodioxol-5-ylmethyl-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]azanium

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=[NH+]2)C(C3=CC=CC=C3)C4=NN=C(O4)C5=CC=CC=C5Cl

DOS

IR

Vibrations