Geometry & MOs

Info

ID:	444007
PubChem CID:	135260978
Reduced:	O2N4C25H32 (1)
Stoich.:	A2B4C25D32 (1)
Weight, g/mol:	537.184604
ΔH_f, kcal/mol:	-37.55
Dipole, Da:	4.88
IP(EA), eV:	-8.41(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-1-[4-(benzenesulfonyl)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

CC1=CNC2=NC=CC(=C12)OC3=CC=C(C=C3)C[C@@H](C(=O)NC4CCCCC4)N(C)C

DOS

IR

Vibrations