Geometry & MOs

Info

ID:

229539

PubChem CID:

87567973

Reduced:

SN2O5C19H20 (3)

Stoich.:

AB2C5D19E20 (3)

Weight, g/mol:

1164.327879

ΔHf, kcal/mol:

-375.38

Dipole, Da:

6.02

IP(EA), eV:

 -8.77(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]methoxy]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOC2=CC=CC(=C2)COC(C)C(C(=O)O)NC(=O)CN3C=C(N=N3)COC4=CC5=C(C=C4)N=C(S5)S(=O)(=O)NC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC

DOS

IR

Vibrations