Geometry & MOs

Info

ID:

38289

PubChem CID:

8029299

Reduced:

ClN3O5C20H22 (1)

Stoich.:

AB3C5D20E22 (1)

Weight, g/mol:

419.124798

ΔHf, kcal/mol:

-212.77

Dipole, Da:

3.67

IP(EA), eV:

 -9.35(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,3R,3aS,6aS)-5-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate

Drug info:

PubChemData

Smile

CCCCN1C(=O)[C@@H]2[C@@H]([NH2+][C@@]3([C@H]2C1=O)C4=C(C=CC(=C4)Cl)NC3=O)CCC(=O)[O-]

DOS

IR

Vibrations