Geometry & MOs

Info

ID:	42022
PubChem CID:	8148162
Reduced:	ClOS2N3H18C20 (1)
Stoich.:	ABC2D3E18F20 (1)
Weight, g/mol:	386.170237
ΔH_f, kcal/mol:	38.77
Dipole, Da:	5.22
IP(EA), eV:	-8.66(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)N(C)CC4=CC(=CC=C4)Cl

DOS

IR

Vibrations