Geometry & MOs

Info

ID:	231502
PubChem CID:	87573937
Reduced:	NSF3O4C11H18 (1)
Stoich.:	ABC3D4E11F18 (1)
Weight, g/mol:	481.319209
ΔH_f, kcal/mol:	-362.08
Dipole, Da:	4.35
IP(EA), eV:	-9.48(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-amino-3,5-bis(2-ethylhexyl)-2-hydroxybenzoyl]benzoic acid

Drug info:

PubChemData

Smile

C1C[C@@H]([C@](C1)(CCCN)C(=O)O)S.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations