Geometry & MOs

Info

ID:

231721

PubChem CID:

87574516

Reduced:

SCl2O2N4C30H30 (1)

Stoich.:

AB2C2D4E30F30 (1)

Weight, g/mol:

786.039535

ΔHf, kcal/mol:

-14.84

Dipole, Da:

4.79

IP(EA), eV:

 -8.24(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid

Drug info:

PubChemData

Smile

C1CN(CCN1CCCNC(=O)CN2C3=CC=CC=C3S/C(=C/C4=CC(=CC=C4)Cl)/C2=O)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations