Geometry & MOs

Info

ID:	443984
PubChem CID:	135260929
Reduced:	FO2N5C21H24 (1)
Stoich.:	AB2C5D21E24 (1)
Weight, g/mol:	397.191403
ΔH_f, kcal/mol:	-53.53
Dipole, Da:	5.46
IP(EA), eV:	-8.47(-0.44)
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-piperazin-1-ylpropan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCNCC4)N)F

DOS

IR

Vibrations