Geometry & MOs

Info

ID:

304366

PubChem CID:

124559011

Reduced:

ClN2O4H25C33 (1)

Stoich.:

AB2C4D25E33 (1)

Weight, g/mol:

575.116081

ΔHf, kcal/mol:

4.45

Dipole, Da:

3.5

IP(EA), eV:

 -8.71(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 3-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=N\N2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46)OCC7=CC=CC=C7Cl

DOS

IR

Vibrations