Geometry & MOs

Info

ID:	42144
PubChem CID:	8149235
Reduced:	SO2N4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-80.58
Dipole, Da:	4.56
IP(EA), eV:	-8.66(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7S)-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

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

DOS

IR

Vibrations