Geometry & MOs

Info

ID:

191218

PubChem CID:

78119786

Reduced:

ClNSO11C28H28 (1)

Stoich.:

ABCD11E28F28 (1)

Weight, g/mol:

329.083413

ΔHf, kcal/mol:

-421.98

Dipole, Da:

4.34

IP(EA), eV:

 -8.76(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)-3H-1,3,4-oxadiazol-2-ylidene]-2-hydroxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)OC)C3=NC4=C(S3)C=CC(=C4)Cl)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations