Geometry & MOs

Info

ID:	71491
PubChem CID:	48414953
Reduced:	ON2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	407.143426
ΔH_f, kcal/mol:	11.04
Dipole, Da:	2.06
IP(EA), eV:	-8.99(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-but-3-ynylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CN2C=NC3=CC=CC=C3C2=O

DOS

IR

Vibrations