Geometry & MOs

Info

ID:	134063
PubChem CID:	51636137
Reduced:	N3O4C18H30 (1)
Stoich.:	A3B4C18D30 (1)
Weight, g/mol:	363.264768
ΔH_f, kcal/mol:	-138.78
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903552
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)N1CCN(CC1)[C@@H]2CCC[NH+](C2)CC3=CC=C(O3)CO

DOS

IR

Vibrations