Geometry & MOs

Info

ID:	444065
PubChem CID:	135261207
Reduced:	O2N4C23H28 (1)
Stoich.:	A2B4C23D28 (1)
Weight, g/mol:	507.264568
ΔH_f, kcal/mol:	-32.77
Dipole, Da:	3.8
IP(EA), eV:	-8.68(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)CNC(=O)[C@H](CC2=CC=C(C=C2)OC3=C4C=CNC4=NC=C3)N

DOS

IR

Vibrations