Geometry & MOs

Info

ID:

40191

PubChem CID:

8143722

Reduced:

ClOSN4C20H22 (1)

Stoich.:

ABCD4E20F22 (1)

Weight, g/mol:

275.090606

ΔHf, kcal/mol:

82.54

Dipole, Da:

10.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774357

Charge, e:

 0

Chem-info

IUPAC name:

4-nitro-2-(pyrrolidin-1-ylmethyl)isoindole-1,3-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC=CC=C4Cl

DOS

IR

Vibrations