Geometry & MOs

Info

ID:	42561
PubChem CID:	8149706
Reduced:	OSN3C16H22 (1)
Stoich.:	ABC3D16E22 (1)
Weight, g/mol:	303.140533
ΔH_f, kcal/mol:	1.35
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.841830
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1R)-1-(cyclopropylamino)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)[NH2+]C4CC4

DOS

IR

Vibrations