Geometry & MOs

Info

ID:

41994

PubChem CID:

8148074

Reduced:

SN3O3C23H30 (1)

Stoich.:

AB3C3D23E30 (1)

Weight, g/mol:

428.200788

ΔHf, kcal/mol:

-68.11

Dipole, Da:

8.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.953073

Charge, e:

 1

Chem-info

IUPAC name:

(3,4-dimethoxyphenyl)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)[NH+](C)CC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations