Geometry & MOs

Info

ID:

228858

PubChem CID:

87565988

Reduced:

O3N4C22H25 (1)

Stoich.:

A3B4C22D25 (1)

Weight, g/mol:

1076.275449

ΔHf, kcal/mol:

-36.08

Dipole, Da:

6.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.051633

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)[N+]12CCCCC1=NC(=C2C(=O)O)N(C)C(=O)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations