Geometry & MOs

Info

ID:

1986

PubChem CID:

5508

Reduced:

NO3H14C15 (1)

Stoich.:

AB3C14D15 (1)

Weight, g/mol:

256.097368

ΔHf, kcal/mol:

-62.16

Dipole, Da:

5.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.963824

Charge, e:

 -1

Chem-info

IUPAC name:

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-]

DOS

IR

Vibrations