Geometry & MOs

Info

ID:	134064
PubChem CID:	51636176
Reduced:	N2O3C21H35 (1)
Stoich.:	A2B3C21D35 (1)
Weight, g/mol:	362.256943
ΔH_f, kcal/mol:	-101.65
Dipole, Da:	1.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790100
Charge, e:	0

Chem-info

IUPAC name:

5-[[(3S)-4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2CC[NH+]([C@H](C2)CCO)CC3CCCCC3)O

DOS

IR

Vibrations