Geometry & MOs

Info

ID:	444011
PubChem CID:	135260994
Reduced:	FO2N5C30H34 (1)
Stoich.:	AB2C5D30E34 (1)
Weight, g/mol:	474.10667
ΔH_f, kcal/mol:	-43.55
Dipole, Da:	0.71
IP(EA), eV:	-8.62(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)C(=O)[C@H](CC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C)F)N

DOS

IR

Vibrations