Geometry & MOs

Info

ID:	43329
PubChem CID:	10321138
Reduced:	O3C13H17 (2)
Stoich.:	A3B13C17 (2)
Weight, g/mol:	442.172642
ΔH_f, kcal/mol:	-220.83
Dipole, Da:	5.88
IP(EA), eV:	-8.26(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylsulfanylphenyl]ethanone

Drug info:

PubChemData

Smile

CC\1([C@@H]2CC/C1=C\[C@@H]([C@H]3CCCC(=C3C(=O)[C@@H]2O)OCCO)OC4=CC=C(C=C4)OC)C

DOS

IR

Vibrations