Geometry & MOs

Info

ID:

315028

PubChem CID:

126624228

Reduced:

SN2O4C16H22 (1)

Stoich.:

AB2C4D16E22 (1)

Weight, g/mol:

551.170177

ΔHf, kcal/mol:

-158.61

Dipole, Da:

3.07

IP(EA), eV:

 -8.35(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[(1R,2Z)-2-ethylidene-1-(5-methylfuran-2-yl)-5-sulfanylpentyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide

Drug info:

PubChemData

Smile

CCOC(=O)C1CCCN1C(=O)C2=C(C(=CC=C2)NCCS)O

DOS

IR

Vibrations