Geometry & MOs

Info

ID:

309781

PubChem CID:

126558518

Reduced:

BrNI2O2F3C15H17 (1)

Stoich.:

ABC2D2E3F15G17 (1)

Weight, g/mol:

585.232223

ΔHf, kcal/mol:

-202.24

Dipole, Da:

3.69

IP(EA), eV:

 -9.19(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[3-[(Z)-1-[(5Z)-5-[5-[5-(ethylaminomethyl)pyridin-3-yl]-1,2-dihydroindazol-3-ylidene]-2-(methylideneamino)pyrrol-3-yl]prop-1-enyl]-5-fluorophenyl]methyl]methanesulfonamide

Drug info:

PubChemData

Smile

C1CC(CCC1NCC(C(F)(F)F)O)OC2=CC(=C(C(=C2)I)I)Br

DOS

IR

Vibrations