Geometry & MOs

Info

ID:	42157
PubChem CID:	8149251
Reduced:	SO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	425.201122
ΔH_f, kcal/mol:	-43.1
Dipole, Da:	4.03
IP(EA), eV:	-8.79(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7R)-2-[(1R)-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

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CN4CCN(CC4)C(=O)C)C

DOS

IR

Vibrations