Geometry & MOs

Info

ID:	140503
PubChem CID:	52710480
Reduced:	ClN3O3C25H31 (1)
Stoich.:	AB3C3D25E31 (1)
Weight, g/mol:	394.132669
ΔH_f, kcal/mol:	-64.27
Dipole, Da:	4.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.173667
Charge, e:	0

Chem-info

IUPAC name:

N-[(3R)-1-benzylpiperidin-3-yl]-2-(trifluoromethylsulfanyl)benzamide

Drug info:

PubChemData

Smile

C1CC1[C@H](C2=CC3=C(C=C2)OCCO3)NC(=O)NC4CC[NH+](CC4)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations