Geometry & MOs

Info

ID:	322956
PubChem CID:	126671643
Reduced:	OSN5C24H25 (1)
Stoich.:	ABC5D24E25 (1)
Weight, g/mol:	440.066104
ΔH_f, kcal/mol:	75.1
Dipole, Da:	5.13
IP(EA), eV:	-9.54(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-2-(3-oxo-6-phosphonooxyxanthen-9-yl)benzoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)C(C)(C)C)C4=CC=C(C=C4)C#N)C

DOS

IR

Vibrations