Geometry & MOs

Info

ID:	343036
PubChem CID:	127266209
Reduced:	O3N5C15H19 (1)
Stoich.:	A3B5C15D19 (1)
Weight, g/mol:	302.174276
ΔH_f, kcal/mol:	-72.3
Dipole, Da:	5.48
IP(EA), eV:	-9.25(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(methoxymethyl)-4-[3-(3-oxopiperazin-1-yl)propylamino]benzonitrile

Drug info:

PubChemData

Smile

CNC(=O)C1CCCC1NC2=NC3=NC=C(N3C=C2)C(=O)OC

DOS

IR

Vibrations