Geometry & MOs

Info

ID:

312864

PubChem CID:

126609279

Reduced:

BrN2O2H23C26 (1)

Stoich.:

AB2C2D23E26 (1)

Weight, g/mol:

688.079707

ΔHf, kcal/mol:

12.78

Dipole, Da:

4.05

IP(EA), eV:

 -8.45(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-hydroxy-4-[1-[2-(2-hydroxy-4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbonyl]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)CBr)COC2=CC3=C(C=C2C)C(=O)N4[C@@H](CC5=CC=CC=C54)C=N3

DOS

IR

Vibrations