Geometry & MOs

Info

ID:	59668
PubChem CID:	24892816
Reduced:	NaS2N5O10C28H44 (1)
Stoich.:	AB2C5D10E28F44 (1)
Weight, g/mol:	229.114102
ΔH_f, kcal/mol:	-456.43
Dipole, Da:	15.03
IP(EA), eV:	-8.67(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-[(4-fluoroanilino)-phenylmethylidene]-methylazanium

Drug info:

PubChemData

Smile

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)[O-])C.O.[Na+]

DOS

IR

Vibrations