Geometry & MOs

Info

ID:

318565

PubChem CID:

126651903

Reduced:

S4N10O15H26C38 (1)

Stoich.:

A4B10C15D26E38 (1)

Weight, g/mol:

420.134617

ΔHf, kcal/mol:

-205.37

Dipole, Da:

7.52

IP(EA), eV:

 -8.99(-2.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-(4-methylphenoxy)azetidin-1-yl]ethane-1,2-dione

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NN=C2C(=CC3=C(C2=O)C=CC(=C3)N=NC4=CC(=C5C=CC(=NNC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)O)C(=O)C5=C4N)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC=C(C=C7)S(=O)(=O)O

DOS

IR

Vibrations