Geometry & MOs

Info

ID:	80105
PubChem CID:	49832975
Reduced:	ON6C26H32 (1)
Stoich.:	AB6C26D32 (1)
Weight, g/mol:	502.322023
ΔH_f, kcal/mol:	68.44
Dipole, Da:	5.17
IP(EA), eV:	-8.41(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-[(4-benzyl-1,2,4-triazol-3-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]-4-fluoropiperidine

Drug info:

PubChemData

Smile

CNC(=O)C1=CC=C(C=C1)C(C2=NN=CN2CC3=CC=CC=C3)N4CCN(CC4)C5CCC5

DOS

IR

Vibrations