Geometry & MOs

Info

ID:	151330
PubChem CID:	53801081
Reduced:	O6H8C15 (1)
Stoich.:	A6B8C15 (1)
Weight, g/mol:	307.135448
ΔH_f, kcal/mol:	-165.49
Dipole, Da:	8.7
IP(EA), eV:	-10.22(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propanenitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OC2=CC3=C(C=C2)C(=O)OC3=O)C(=O)O

DOS

IR

Vibrations