Geometry & MOs

Info

ID:	42838
PubChem CID:	8150080
Reduced:	OSN3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	379.171834
ΔH_f, kcal/mol:	-20.24
Dipole, Da:	2.37
IP(EA), eV:	-8.56(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)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)NC4=CC5=C(CCC5)C=C4

DOS

IR

Vibrations