Geometry & MOs

Info

ID:

309779

PubChem CID:

126558320

Reduced:

FON4H27C34 (1)

Stoich.:

ABC4D27E34 (1)

Weight, g/mol:

514.158723

ΔHf, kcal/mol:

103.33

Dipole, Da:

4.31

IP(EA), eV:

 -8.26(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-3-[4-[(Z)-1-[3-fluoro-5-[(sulfinoamino)methyl]phenyl]prop-1-enyl]-5-(methylideneamino)pyrrol-2-ylidene]-5-pyridin-2-yl-1,2-dihydroindazole

Drug info:

PubChemData

Smile

CC1CC2=N/C(=C\3/C4=C(C=CC(=C4)C5=CC(=CN=C5)OCC6=CC=CC=C6)NN3)/C=C2C(=C1)C7=CC(=CC=C7)F

DOS

IR

Vibrations