Geometry & MOs

Info

ID:	443986
PubChem CID:	135260932
Reduced:	FO2N6C21H25 (1)
Stoich.:	AB2C6D21E25 (1)
Weight, g/mol:	489.228851
ΔH_f, kcal/mol:	-49.37
Dipole, Da:	3.01
IP(EA), eV:	-8.68(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CNC2=C1C(=NC=N2)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(CC4)C)N)F

DOS

IR

Vibrations