Geometry & MOs

Info

ID:	42161
PubChem CID:	8149255
Reduced:	SO2N4C23H28 (1)
Stoich.:	AB2C4D23E28 (1)
Weight, g/mol:	425.201122
ΔH_f, kcal/mol:	-43.33
Dipole, Da:	2.2
IP(EA), eV:	-8.6(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7R)-2-[(1S)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)N4CCN(CC4)C5=CC=C(C=C5)O

DOS

IR

Vibrations