Geometry & MOs

Info

ID:	165656
PubChem CID:	74579878
Reduced:	SN4C21H25 (1)
Stoich.:	AB4C21D25 (1)
Weight, g/mol:	363.264768
ΔH_f, kcal/mol:	87.76
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113630
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2C([NH2+]C(C(C1)C2=NNC(=S)N)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations