Geometry & MOs

Info

ID:

304734

PubChem CID:

124766110

Reduced:

SN2O7H24C27 (1)

Stoich.:

AB2C7D24E27 (1)

Weight, g/mol:

485.178456

ΔHf, kcal/mol:

-180.27

Dipole, Da:

1.2

IP(EA), eV:

 -8.51(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,3R,3aR,6aR)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=CS3)C(=O)N(C2=O)C4=CC5=C(C=C4)OCCO5)CC6=CC=C(C=C6)O

DOS

IR

Vibrations