Geometry & MOs

Info

ID:	296993
PubChem CID:	117605111
Reduced:	O2F4N7H17C24 (1)
Stoich.:	A2B4C7D17E24 (1)
Weight, g/mol:	450.036068
ΔH_f, kcal/mol:	-128.22
Dipole, Da:	10.17
IP(EA), eV:	-8.55(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[2-(2-methyl-5-sulfophenyl)-3-phosphanylphenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1CNC(C2=C1NC3=C2C=C(C=C3)NC4=NC=C(C(=N4)C5=C6C=CC=CN6N=C5)F)OC(=O)C(F)(F)F

DOS

IR

Vibrations