Geometry & MOs

Info

ID:	443959
PubChem CID:	135260810
Reduced:	O3N4C21H24 (1)
Stoich.:	A3B4C21D24 (1)
Weight, g/mol:	403.200825
ΔH_f, kcal/mol:	-61.26
Dipole, Da:	0.79
IP(EA), eV:	-8.88(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCCC1NC(=O)C(CC2=CC=C(C=C2)OC3=C4C=CNC4=NC=C3)N

DOS

IR

Vibrations