Geometry & MOs

Info

ID:	232845
PubChem CID:	87577218
Reduced:	SO3F4N4H17C22 (1)
Stoich.:	AB3C4D4E17F22 (1)
Weight, g/mol:	389.09298
ΔH_f, kcal/mol:	-173.19
Dipole, Da:	10.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.161924
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-5-methoxyphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride

Drug info:

PubChemData

Smile

CC1C2=C(C(=CN=C2)CC(=O)NC3=NC(=CS3)C4=CC(=C(C=C4)C(F)(F)F)F)C(=O)C(N1[O-])C

DOS

IR

Vibrations