Geometry & MOs

Info

ID:	42145
PubChem CID:	8149236
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-61.74
Dipole, Da:	7.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825581
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1R)-1-(4-acetylpiperazin-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)[NH+]4CCN(CC4)C(=O)C

DOS

IR

Vibrations