Geometry & MOs

Info

ID:

132976

PubChem CID:

51457005

Reduced:

Cl2N4O5H17C24 (1)

Stoich.:

A2B4C5D17E24 (1)

Weight, g/mol:

505.086305

ΔHf, kcal/mol:

1.36

Dipole, Da:

12.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.971918

Charge, e:

 -2

Chem-info

IUPAC name:

3-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=C(C=C(C=C2)[N+](=O)[O-])C)C)/C=C\3/C(=O)N=C(N(C3=O)C4=C(C(=CC=C4)Cl)Cl)[O-]

DOS

IR

Vibrations