Geometry & MOs

Info

ID:	40834
PubChem CID:	8144790
Reduced:	O2N3C22H31 (1)
Stoich.:	A2B3C22D31 (1)
Weight, g/mol:	335.154172
ΔH_f, kcal/mol:	-95.42
Dipole, Da:	1.82
IP(EA), eV:	-8.92(0.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(methylamino)-2-oxoethyl]-[(1R)-1-[(7R)-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]1CCCC[C@@]12C(=O)N(C(=O)N2)CN3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations