Geometry & MOs

Info

ID:	42168
PubChem CID:	8149262
Reduced:	OSN4C21H25 (1)
Stoich.:	ABC4D21E25 (1)
Weight, g/mol:	427.216772
ΔH_f, kcal/mol:	54.59
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002944
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=NC=NC(=C23)NCC4=CC=CC=C4C[NH+]5CCOCC5

DOS

IR

Vibrations