Geometry & MOs

Info

ID:	164858
PubChem CID:	74462224
Reduced:	O2N3C18H26 (1)
Stoich.:	A2B3C18D26 (1)
Weight, g/mol:	396.179755
ΔH_f, kcal/mol:	-51.69
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757169
Charge, e:	2

Chem-info

IUPAC name:

2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-ium-1-yl]methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-one

Drug info:

PubChemData

Smile

CCC1(C(=O)N(C(=O)N1)C[NH+](C)C2CCCC2)C3=CC=CC=C3

DOS

IR

Vibrations