Geometry & MOs

Info

ID:	44471
PubChem CID:	10503682
Reduced:	NO8C23H31 (1)
Stoich.:	AB8C23D31 (1)
Weight, g/mol:	449.239102
ΔH_f, kcal/mol:	-315.31
Dipole, Da:	1.83
IP(EA), eV:	-9.56(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[4-fluoro-4-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

Drug info:

PubChemData

Smile

CCN(CC)C(=O)[C@H]1[C@@H](O1)C[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)OC(=O)C)OC(=O)C

DOS

IR

Vibrations