Geometry & MOs

Info

ID:

313852

PubChem CID:

126618221

Reduced:

ClSN2O4H13C16 (1)

Stoich.:

ABC2D4E13F16 (1)

Weight, g/mol:

512.198108

ΔHf, kcal/mol:

-97.67

Dipole, Da:

4.91

IP(EA), eV:

 -9.22(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-3,3-dimethyl-2-[[3-[[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfonyl]phenyl]methylidene]butanoic acid

Drug info:

PubChemData

Smile

C1CN(C2=C1C=C(C=N2)/C=C/C(=O)O)S(=O)(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations