Geometry & MOs

Info

ID:	55760
PubChem CID:	17396450
Reduced:	ClOS2N3C16H18 (1)
Stoich.:	ABC2D3E16F18 (1)
Weight, g/mol:	341.156184
ΔH_f, kcal/mol:	20.84
Dipole, Da:	4.67
IP(EA), eV:	-8.92(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-methylsulfanylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CSC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=C(S3)Cl

DOS

IR

Vibrations