Geometry & MOs

Info

ID:	136596
PubChem CID:	52071601
Reduced:	N4O5C24H33 (1)
Stoich.:	A4B5C24D33 (1)
Weight, g/mol:	456.23727
ΔH_f, kcal/mol:	-107.46
Dipole, Da:	17.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754442
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)C[NH+]3CCC(CC3)C(=O)N4CCN(CC4)C=O

DOS

IR

Vibrations