Geometry & MOs

Info

ID:	42142
PubChem CID:	8149233
Reduced:	SO2N3C17H25 (1)
Stoich.:	AB2C3D17E25 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-81.21
Dipole, Da:	1.68
IP(EA), eV:	-8.7(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7R)-2-[(1R)-1-(4-acetylpiperazin-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

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCOCC3)C

DOS

IR

Vibrations