Geometry & MOs

Info

ID:	173769
PubChem CID:	75679939
Reduced:	O2N5C16H20 (1)
Stoich.:	A2B5C16D20 (1)
Weight, g/mol:	318.164009
ΔH_f, kcal/mol:	29.25
Dipole, Da:	11.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.115554
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(3-methylpyridin-2-yl)methyl]piperazin-4-ium-1-yl]-1-thiophen-2-ylethanol

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C=C(C3=NN=NN23)C[NH2+]CC4COCCO4

DOS

IR

Vibrations