Geometry & MOs

Info

ID:

42015

PubChem CID:

8148149

Reduced:

SN3O3C23H28 (1)

Stoich.:

AB3C3D23E28 (1)

Weight, g/mol:

425.177313

ΔHf, kcal/mol:

-60.21

Dipole, Da:

5.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.845215

Charge, e:

 0

Chem-info

IUPAC name:

(7S)-2-[(1S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH+](C)C[C@@H]4COC5=CC=CC=C5O4

DOS

IR

Vibrations