Geometry & MOs

Info

ID:

160715

PubChem CID:

57389538

Reduced:

FO2N4H23C26 (1)

Stoich.:

AB2C4D23E26 (1)

Weight, g/mol:

600.250789

ΔHf, kcal/mol:

-6.06

Dipole, Da:

1.23

IP(EA), eV:

 -9.05(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(3S)-3-fluoropyrrolidine-1-carbonyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=CC=CC=N2)C(=O)N3C[C@@H]4[C@H]3CN(CC4)C5=NC6=C(O5)C=CC(=C6)F

DOS

IR

Vibrations