Geometry & MOs

Info

ID:	427931
PubChem CID:	135165524
Reduced:	ClFSN3O3H21C25 (1)
Stoich.:	ABCD3E3F21G25 (1)
Weight, g/mol:	446.097953
ΔH_f, kcal/mol:	-56.84
Dipole, Da:	7.66
IP(EA), eV:	-8.6(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C=CC(=O)N1CCN(C[C@H]1CO)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl

DOS

IR

Vibrations