Geometry & MOs

Info

ID:

304511

PubChem CID:

124756111

Reduced:

SO2N6C16H24 (1)

Stoich.:

AB2C6D16E24 (1)

Weight, g/mol:

558.214617

ΔHf, kcal/mol:

-4.26

Dipole, Da:

4.92

IP(EA), eV:

 -8.43(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-chloroanilino)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-phenylpropanamide

Drug info:

PubChemData

Smile

CCC1=NC(=NN1)SCC(=O)N2CCC[C@H](C2)C3=NC(=NO3)C(C)C

DOS

IR

Vibrations