Geometry & MOs

Info

ID:

42849

PubChem CID:

8150093

Reduced:

SO2N3C22H26 (1)

Stoich.:

AB2C3D22E26 (1)

Weight, g/mol:

390.185138

ΔHf, kcal/mol:

25.55

Dipole, Da:

2.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752099

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC

DOS

IR

Vibrations