Geometry & MOs

Info

ID:	309765
PubChem CID:	126557820
Reduced:	F2O3N5H19C26 (1)
Stoich.:	A2B3C5D19E26 (1)
Weight, g/mol:	400.148159
ΔH_f, kcal/mol:	-53.74
Dipole, Da:	2.74
IP(EA), eV:	-9.32(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-aminophenyl)-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

Drug info:

PubChemData

Smile

CC12CC(=O)N(C(=O)N1CCN(C2=O)C3=NN=CC=C3)C4=C(C=C(C=C4F)C#CC5=CC=CC=C5)F

DOS

IR

Vibrations