Geometry & MOs

Info

ID:	59957
PubChem CID:	26512252
Reduced:	SN2O2C22H27 (1)
Stoich.:	AB2C2D22E27 (1)
Weight, g/mol:	296.152478
ΔH_f, kcal/mol:	9.18
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.156773
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(=CS2)C[NH+](C)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations