Geometry & MOs

Info

ID:

312404

PubChem CID:

126604699

Reduced:

F3N10O26C83H111 (1)

Stoich.:

A3B10C26D83E111 (1)

Weight, g/mol:

422.97108

ΔHf, kcal/mol:

-1117.75

Dipole, Da:

7.97

IP(EA), eV:

 -9.22(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5Z)-5-(aminomethylidene)-3-(6-bromopyridin-3-yl)oxy-4-sulfanylidene-6,7-dihydro-2-benzothiophen-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)C(=O)NC1=NC(=O)C2=NC(=CN=C2N1)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CC(C[C@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OC(=O)CCC(=O)N)C(=O)OC)C(=O)C(F)(F)F

DOS

IR

Vibrations