Geometry & MOs

Info

ID:	42705
PubChem CID:	8149889
Reduced:	ClOS2N3H18C20 (1)
Stoich.:	ABC2D3E18F20 (1)
Weight, g/mol:	382.195309
ΔH_f, kcal/mol:	32.76
Dipole, Da:	4.24
IP(EA), eV:	-8.71(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NCCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations