Geometry & MOs

Info

ID:

309193

PubChem CID:

126539919

Reduced:

FSO3N5C20H28 (1)

Stoich.:

ABC3D5E20F28 (1)

Weight, g/mol:

749.483983

ΔHf, kcal/mol:

-109.04

Dipole, Da:

1.26

IP(EA), eV:

 -8.49(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-[[(2S)-1-[(2R)-4-[(2S)-2-[(1R,2R)-3-(2-isoquinolin-4-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-nitroso-2,3-dihydrofuran-2-yl]-2-methylbutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

Drug info:

PubChemData

Smile

C/C(=C\1/NC2=CC(=CC(=C2N1N=C)C(=O)N)F)/C3(CCN(CC3)CCS(=O)(=O)C)C

DOS

IR

Vibrations