Geometry & MOs

Info

ID:	42035
PubChem CID:	8148206
Reduced:	SN2O2C19H26 (1)
Stoich.:	AB2C2D19E26 (1)
Weight, g/mol:	349.169822
ΔH_f, kcal/mol:	-36.98
Dipole, Da:	3.62
IP(EA), eV:	-8.39(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-acetamidoethyl-[(1S)-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]1C[C@H](CN(C1)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C

DOS

IR

Vibrations