Geometry & MOs

Info

ID:

176789

PubChem CID:

76100418

Reduced:

IN3O9C24H28 (1)

Stoich.:

AB3C9D24E28 (1)

Weight, g/mol:

640.187937

ΔHf, kcal/mol:

-327.48

Dipole, Da:

4.63

IP(EA), eV:

 -9.28(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(1-benzothiophen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid

Drug info:

PubChemData

Smile

CC1C(C(C(O1)N2C=C(C(=NC2=O)NC(=O)OCCCOCC3=CC=CC=C3)I)OC(=O)C)OC(=O)C

DOS

IR

Vibrations