Geometry & MOs

Info

ID:	134434
PubChem CID:	51695463
Reduced:	OS2N4C22H27 (1)
Stoich.:	AB2C4D22E27 (1)
Weight, g/mol:	439.141321
ΔH_f, kcal/mol:	55.85
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758344
Charge, e:	0

Chem-info

IUPAC name:

3-[(3,4-dimethyl-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CSC(=[N+]2/N=C\C3=CC=CS3)NCCN4CCOCC4)C

DOS

IR

Vibrations