Geometry & MOs

Info

ID:

42008

PubChem CID:

8148136

Reduced:

OS2N3C22H27 (1)

Stoich.:

AB2C3D22E27 (1)

Weight, g/mol:

414.16738

ΔHf, kcal/mol:

-6.39

Dipole, Da:

3.51

IP(EA), eV:

 -8.6(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

methyl-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]-[(4-methylsulfanylphenyl)methyl]azanium

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