Geometry & MOs

Info

ID:	42587
PubChem CID:	8149742
Reduced:	OSN3C17H26 (1)
Stoich.:	ABC3D17E26 (1)
Weight, g/mol:	319.171834
ΔH_f, kcal/mol:	-35.47
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829268
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1R)-1-(2-methylpropylamino)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+]CC(C)C

DOS

IR

Vibrations