Geometry & MOs

Info

ID:	167082
PubChem CID:	74778123
Reduced:	N2O4C21H24 (1)
Stoich.:	A2B4C21D24 (1)
Weight, g/mol:	409.235199
ΔH_f, kcal/mol:	-116.87
Dipole, Da:	4.21
IP(EA), eV:	-8.56(0.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(2-piperidin-1-ium-1-ylethyl)triazol-4-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2CC3CC(N4C3(C2=O)CCC4)C5=CC=C(O5)CO

DOS

IR

Vibrations