Geometry & MOs

Info

ID:

184094

PubChem CID:

77107429

Reduced:

FSO8N10C48H55 (1)

Stoich.:

ABC8D10E48F55 (1)

Weight, g/mol:

354.047442

ΔHf, kcal/mol:

-255.0

Dipole, Da:

8.26

IP(EA), eV:

 -8.58(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C(=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)F)C9=NC=C(S9)COC)NC(=O)OC

DOS

IR

Vibrations