Geometry & MOs

Info

ID:	136606
PubChem CID:	52072789
Reduced:	ClN3O4C25H33 (1)
Stoich.:	AB3C4D25E33 (1)
Weight, g/mol:	518.15287
ΔH_f, kcal/mol:	-142.57
Dipole, Da:	6.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.045642
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)C(=O)C2CC[NH+](CC2)CC3=C(OC(=N3)C4=CC(=CC=C4)Cl)C

DOS

IR

Vibrations