Geometry & MOs

Info

ID:	42719
PubChem CID:	8149910
Reduced:	OSN6C21H27 (1)
Stoich.:	ABC6D21E27 (1)
Weight, g/mol:	410.188881
ΔH_f, kcal/mol:	33.1
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827163
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-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)C5=NC=CC=N5

DOS

IR

Vibrations