Geometry & MOs

Info

ID:

190535

PubChem CID:

78016654

Reduced:

ON3C24H35 (1)

Stoich.:

AB3C24D35 (1)

Weight, g/mol:

689.367411

ΔHf, kcal/mol:

-36.34

Dipole, Da:

2.79

IP(EA), eV:

 -8.26(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-fluoro-3-[2-[4-[N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=C(N=C1C2=C(N=C(C=C2)C(C)C)NC)C)C(=CC)C(C)CCO

DOS

IR

Vibrations