Geometry & MOs

Info

ID:

398688

PubChem CID:

135034816

Reduced:

NSO3C23H23 (1)

Stoich.:

ABC3D23E23 (1)

Weight, g/mol:

700.393496

ΔHf, kcal/mol:

-34.4

Dipole, Da:

8.37

IP(EA), eV:

 -8.39(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(C/C=C/C2=CC=CC=C2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations