Geometry & MOs

Info

ID:

163179

PubChem CID:

57654088

Reduced:

N3S3O11C19H19 (1)

Stoich.:

A3B3C11D19E19 (1)

Weight, g/mol:

562.013421

ΔHf, kcal/mol:

-213.79

Dipole, Da:

9.55

IP(EA), eV:

 -9.08(-2.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-methyl-3-oxo-4-[(2Z)-2-[6-oxo-4-(2-sulfooxyethylsulfonyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-1H-pyrazol-2-yl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CCCOSOOO)S(=O)(=O)O)NNC2=C3C(=CC(=CC3=O)S(=O)(=O)O)C=CC2=N

DOS

IR

Vibrations