Geometry & MOs

Info

ID:	427190
PubChem CID:	135155990
Reduced:	ClN3O5C40H42 (1)
Stoich.:	AB3C5D40E42 (1)
Weight, g/mol:	356.05243
ΔH_f, kcal/mol:	-115.24
Dipole, Da:	3.59
IP(EA), eV:	-8.1(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=CC3=C(C=C2)OC(=N3)C4CCN(CC4)C5=CC=CC=C5)COC6=C(C=C(C(=C6)OC)CN7CCCC[C@H]7C(=O)O)Cl

DOS

IR

Vibrations