Geometry & MOs

Info

ID:

308299

PubChem CID:

125326028

Reduced:

PN6O8C41H49 (1)

Stoich.:

AB6C8D41E49 (1)

Weight, g/mol:

466.963511

ΔHf, kcal/mol:

-221.32

Dipole, Da:

10.15

IP(EA), eV:

 -8.97(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-N-[(2S)-2-[(4-fluorophenyl)methylsulfonyl]-2H-1,3,4-thiadiazol-5-ylidene]-1-benzothiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@@H](O[C@@H]([C@H]1OC)N2C=NC3=C2NC=NC3=O)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

DOS

IR

Vibrations