Geometry & MOs

Info

ID:	138172
PubChem CID:	52323266
Reduced:	N2O3C14H29 (1)
Stoich.:	A2B3C14D29 (1)
Weight, g/mol:	427.169605
ΔH_f, kcal/mol:	-158.69
Dipole, Da:	3.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753856
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(4-fluorophenyl)-2-[4-(3-methylbenzo[g][1]benzofuran-2-carbonyl)piperazin-1-yl]acetonitrile

Drug info:

PubChemData

Smile

CCC(C)(C)NC(=O)C[NH+](CC(=O)OCC)C(C)C

DOS

IR

Vibrations