Geometry & MOs

Info

ID:	42289
PubChem CID:	8149398
Reduced:	OSN3C14H20 (1)
Stoich.:	ABC3D14E20 (1)
Weight, g/mol:	277.124883
ΔH_f, kcal/mol:	-14.63
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755104
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1S)-1-(methylamino)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)[NH2+]C

DOS

IR

Vibrations