Geometry & MOs

Info

ID:

163317

PubChem CID:

57737374

Reduced:

N3C5H8 (2)

Stoich.:

A3B5C8 (2)

Weight, g/mol:

797.346978

ΔHf, kcal/mol:

98.89

Dipole, Da:

6.98

IP(EA), eV:

 -9.35(0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,4R,6S,14S,18R)-4-[(4-methylphenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CN=C(N1C)N/C(=N\[N+]#[C-])/N

DOS

IR

Vibrations