Geometry & MOs

Info

ID:

42011

PubChem CID:

8148141

Reduced:

OS2N3C22H27 (1)

Stoich.:

AB2C3D22E27 (1)

Weight, g/mol:

425.177313

ΔHf, kcal/mol:

-7.92

Dipole, Da:

4.33

IP(EA), eV:

 -8.54(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7S)-2-[(1R)-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)N(C)CC4=CC=C(C=C4)SC

DOS

IR

Vibrations