Geometry & MOs

Info

ID:	174447
PubChem CID:	75764766
Reduced:	N2O5H19C22 (1)
Stoich.:	A2B5C19D22 (1)
Weight, g/mol:	478.209044
ΔH_f, kcal/mol:	-87.55
Dipole, Da:	17.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860263
Charge, e:	1

Chem-info

IUPAC name:

5-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2CC(=O)NC3=C2N(C=C3C(=O)[O-])C4=CC=CC=C4)OC

DOS

IR

Vibrations