Geometry & MOs

Info

ID:	150021
PubChem CID:	53789706
Reduced:	O6C27H46 (1)
Stoich.:	A6B27C46 (1)
Weight, g/mol:	503.189531
ΔH_f, kcal/mol:	-350.91
Dipole, Da:	6.48
IP(EA), eV:	-9.81(0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]propylphosphonic acid

Drug info:

PubChemData

Smile

C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(CCC(C4)O)C)O)O)C

DOS

IR

Vibrations