Geometry & MOs

Info

ID:	42524
PubChem CID:	8149660
Reduced:	OSN3C23H29 (1)
Stoich.:	ABC3D23E29 (1)
Weight, g/mol:	396.210959
ΔH_f, kcal/mol:	-25.49
Dipole, Da:	2.25
IP(EA), eV:	-8.62(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]-[(2S)-4-phenylbutan-2-yl]azanium

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)N[C@@H](C)CCC4=CC=CC=C4

DOS

IR

Vibrations