Geometry & MOs

Info

ID:

379763

PubChem CID:

134464816

Reduced:

BrON2F5H10C16 (1)

Stoich.:

ABC2D5E10F16 (1)

Weight, g/mol:

880.31118

ΔHf, kcal/mol:

-227.57

Dipole, Da:

8.29

IP(EA), eV:

 -9.93(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[acetyl(2-methoxyethyl)amino]-N-[amino-[4-bromo-5-[(3-fluorophenyl)methyl]-2-(tritylamino)phenyl]methylidene]-4-(4-methylpiperazin-1-yl)benzamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(=NC(=O)C(F)(F)F)N)CC2=CC(=CC(=C2)F)F)Br

DOS

IR

Vibrations