Geometry & MOs

Info

ID:	444044
PubChem CID:	135261161
Reduced:	O2F3N4C26H27 (1)
Stoich.:	A2B3C4D26E27 (1)
Weight, g/mol:	495.185272
ΔH_f, kcal/mol:	-169.92
Dipole, Da:	7.51
IP(EA), eV:	-8.51(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(thiadiazol-4-ylmethyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C(=O)OC)NC2=NC=CC3=C2N(CCN3C)CC4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations