Geometry & MOs

Info

ID:

444881

PubChem CID:

135263800

Reduced:

FS2N4O9C51H59 (1)

Stoich.:

AB2C4D9E51F59 (1)

Weight, g/mol:

372.158626

ΔHf, kcal/mol:

-314.26

Dipole, Da:

6.93

IP(EA), eV:

 -8.62(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CCNC(=O)[C@@H]3C[C@@H](CN3C[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOC4=CC=C(C=C4)OC5=C(SC6=C5C=CC(=C6)O)C7=CC=C(C=C7)F)O

DOS

IR

Vibrations