Geometry & MOs

Info

ID:

42636

PubChem CID:

8149798

Reduced:

ON3C17H24 (1)

Stoich.:

AB3C17D24 (1)

Weight, g/mol:

375.185472

ΔHf, kcal/mol:

-12.92

Dipole, Da:

6.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.973592

Charge, e:

 1

Chem-info

IUPAC name:

1-[(1R)-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-carboxamide

Drug info:

PubChemData

Smile

CC1(CC(=CC(=O)C1)N2CCN(CC2)C3=CC=CC=[NH+]3)C

DOS

IR

Vibrations