Geometry & MOs

Info

ID:	42628
PubChem CID:	8149790
Reduced:	OSN3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	367.171834
ΔH_f, kcal/mol:	-29.31
Dipole, Da:	2.54
IP(EA), eV:	-8.61(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1S)-1-(3,5-dimethylanilino)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=CC(=CC(=C4)C)C

DOS

IR

Vibrations