Geometry & MOs

Info

ID:	42750
PubChem CID:	8149952
Reduced:	OSN5C22H29 (1)
Stoich.:	ABC5D22E29 (1)
Weight, g/mol:	409.193632
ΔH_f, kcal/mol:	66.95
Dipole, Da:	13.56
IP(EA), eV:	-5.16(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1R)-1-(4-pyridin-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=CC=CC=[NH+]5

DOS

IR

Vibrations