Geometry & MOs

Info

ID:	231499
PubChem CID:	87573933
Reduced:	F3Cl4O4N8C63H63 (1)
Stoich.:	A3B4C4D8E63F63 (1)
Weight, g/mol:	243.1293
ΔH_f, kcal/mol:	-186.64
Dipole, Da:	5.14
IP(EA), eV:	-8.99(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(piperidin-4-ylmethyl)-2-sulfanylcyclopentane-1-carboxylic acid

Drug info:

Smile

C[C@@H]([C@H]1CCN(C[C@@H]1C2=CC=C(C=C2)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)C#N)OC5=CC=C(C=C5)C(F)(F)F.C[C@@H]([C@H]1CCN(C[C@@H]1C2=CC=C(C=C2)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)C#N)OC5=CC(=C(C=C5)Cl)Cl

DOS

IR

Vibrations