Geometry & MOs

Info

ID:	356069
PubChem CID:	127291105
Reduced:	ClN2O2C14H17 (1)
Stoich.:	AB2C2D14E17 (1)
Weight, g/mol:	328.189926
ΔH_f, kcal/mol:	-80.49
Dipole, Da:	5.77
IP(EA), eV:	-8.81(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-cyanophenyl)methyl]-N-(oxan-3-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C1CC(COC1)NC(=O)N2CCC3=C2C=C(C=C3)Cl

DOS

IR

Vibrations