Geometry & MOs

Info

ID:

178303

PubChem CID:

76310015

Reduced:

F5N5O6H24C30 (1)

Stoich.:

A5B5C6D24E30 (1)

Weight, g/mol:

660.175573

ΔHf, kcal/mol:

-379.64

Dipole, Da:

3.91

IP(EA), eV:

 -8.7(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-[(3-amino-6-fluoro-1H-indazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carbonyl]oxyethyl-dimethylazanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

C[NH+](C)CCOC(=O)C1=C(C2=C3C(=C(C=C2N1CC4=CC5=C(C=C4F)N=CN5)F)C=CO3)C6=CC=CNC6=O.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations