Geometry & MOs

Info

ID:

42014

PubChem CID:

8148148

Reduced:

SN3O3C23H27 (1)

Stoich.:

AB3C3D23E27 (1)

Weight, g/mol:

426.185138

ΔHf, kcal/mol:

-79.45

Dipole, Da:

3.18

IP(EA), eV:

 -8.68(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]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]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N(C)C[C@@H]4COC5=CC=CC=C5O4

DOS

IR

Vibrations