Geometry & MOs

Info

ID:	41060
PubChem CID:	8145190
Reduced:	N2O2C21H29 (1)
Stoich.:	A2B2C21D29 (1)
Weight, g/mol:	340.215078
ΔH_f, kcal/mol:	-33.84
Dipole, Da:	4.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120270
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4,5-dimethylphenol

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CC3=C(C=C(C(=C3)C)C)O

DOS

IR

Vibrations