Geometry & MOs

Info

ID:

312868

PubChem CID:

126609307

Reduced:

N2S2Cl4O6H16C25 (1)

Stoich.:

A2B2C4D6E16F25 (1)

Weight, g/mol:

734.28126

ΔHf, kcal/mol:

-154.71

Dipole, Da:

9.23

IP(EA), eV:

 -9.01(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[4-[3-hydroxy-4-[1-[2-[2-hydroxy-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-4-yl]benzoyl]-1H-pyrrol-3-yl]pyrrole-2-carbonyl]phenyl]triazol-1-yl]acetate

Drug info:

PubChemData

Smile

CSC1=CC(=C(C=C1)C(=O)C2=C(C(=C(N2)Cl)Cl)N3C(=CC(=C3Cl)Cl)C(=O)C4=C(C=C(C=C4)SCC(=O)O)O)O

DOS

IR

Vibrations