Geometry & MOs

Info

ID:

159250

PubChem CID:

57269320

Reduced:

SO2N5C26H30 (1)

Stoich.:

AB2C5D26E30 (1)

Weight, g/mol:

478.227493

ΔHf, kcal/mol:

23.63

Dipole, Da:

8.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766789

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1CC[N+](CC1)(CCCC2=CC=CC=C2)NC(=O)CNC(=O)C3=CC4=CN=C5N4C(=CC=C5)S3

DOS

IR

Vibrations