Geometry & MOs

Info

ID:

316063

PubChem CID:

126629857

Reduced:

ON2H42C60 (1)

Stoich.:

AB2C42D60 (1)

Weight, g/mol:

587.368284

ΔHf, kcal/mol:

224.07

Dipole, Da:

2.31

IP(EA), eV:

 -7.78(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-3-methyl-1-[[1-[3-[[(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)C5=CC=CC=C5)OC6=C3C=CC(=C6)C7=CC=C(C=C7)N(C8=CC=C(C=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C1=CC=CC=C1

DOS

IR

Vibrations