Geometry & MOs

Info

ID:

42010

PubChem CID:

8148139

Reduced:

N3O4C19H27 (1)

Stoich.:

A3B4C19D27 (1)

Weight, g/mol:

413.159555

ΔHf, kcal/mol:

-199.06

Dipole, Da:

3.89

IP(EA), eV:

 -9.86(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O

DOS

IR

Vibrations