Geometry & MOs

Info

ID:

195542

PubChem CID:

78697226

Reduced:

SN3O3C15H16 (1)

Stoich.:

AB3C3D15E16 (1)

Weight, g/mol:

399.107519

ΔHf, kcal/mol:

-25.45

Dipole, Da:

4.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832352

Charge, e:

 0

Chem-info

IUPAC name:

N-(3-ethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC1=NC(=NN1)SC(=CC2=CC=C(C=C2)OCC)C(=O)[O-]

DOS

IR

Vibrations