Geometry & MOs

Info

ID:	139137
PubChem CID:	52480155
Reduced:	ClN2O3C19H21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	-91.67
Dipole, Da:	2.22
IP(EA), eV:	-9.56(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(2R)-oxolan-2-yl]methylsulfanyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=CC=C1)Cl)NC(=O)C2CCN(CC2)C(=O)C3=CC=CO3

DOS

IR

Vibrations