Geometry & MOs

Info

ID:	226213
PubChem CID:	87350157
Reduced:	SF2N4O4C26H40 (1)
Stoich.:	AB2C4D4E26F40 (1)
Weight, g/mol:	693.20642
ΔH_f, kcal/mol:	-239.67
Dipole, Da:	3.06
IP(EA), eV:	-8.34(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium;chloride

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=C(C=C1F)N2CCC(=NOC3CCN(CC3)C(=O)OC(C)C)CC2)F)NS(=O)C(C)(C)C

DOS

IR

Vibrations