Geometry & MOs

Info

ID:	42621
PubChem CID:	8149782
Reduced:	SO2N4C23H30 (1)
Stoich.:	AB2C4D23E30 (1)
Weight, g/mol:	427.216772
ΔH_f, kcal/mol:	-52.2
Dipole, Da:	4.53
IP(EA), eV:	-8.59(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-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

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCN(CC3)C4=CC=CC=C4O)C

DOS

IR

Vibrations