Geometry & MOs

Info

ID:

42833

PubChem CID:

8150070

Reduced:

SO2N4C23H29 (1)

Stoich.:

AB2C4D23E29 (1)

Weight, g/mol:

425.201122

ΔHf, kcal/mol:

-43.53

Dipole, Da:

4.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.814031

Charge, e:

 1

Chem-info

IUPAC name:

methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1R)-1-[(7R)-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)CC(=O)NC4=CC=C(C=C4)C

DOS

IR

Vibrations