Geometry & MOs

Info

ID:

165579

PubChem CID:

74570290

Reduced:

SO2N3C13H22 (1)

Stoich.:

AB2C3D13E22 (1)

Weight, g/mol:

318.01297

ΔHf, kcal/mol:

-40.82

Dipole, Da:

7.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752345

Charge, e:

 -1

Chem-info

IUPAC name:

3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC[NH+]1CCCC1CNS(=O)(=O)C2=CC=C(C=C2)N

DOS

IR

Vibrations