Geometry & MOs

Info

ID:	174681
PubChem CID:	75806057
Reduced:	O3N4H21C23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	334.213067
ΔH_f, kcal/mol:	20.54
Dipole, Da:	10.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.990872
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-(3-hydroxypiperidin-1-ium-1-yl)acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)C2=C3N=C(CC(N3N=C2)C4=CC=C(C=C4)C)C(=O)[O-]

DOS

IR

Vibrations