Geometry & MOs

Info

ID:	146570
PubChem CID:	53706633
Reduced:	NO3Cl4C20H27 (1)
Stoich.:	AB3C4D20E27 (1)
Weight, g/mol:	504.08153
ΔH_f, kcal/mol:	-110.72
Dipole, Da:	2.41
IP(EA), eV:	-9.11(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[4-(6-bromo-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-chlorophenyl)acetate

Drug info:

PubChemData

Smile

CC(C)CC(=NOCCCCCOC1=C(C=C(C=C1Cl)OCC=C(Cl)Cl)Cl)C

DOS

IR

Vibrations