Geometry & MOs

Info

ID:	444020
PubChem CID:	135261049
Reduced:	ClN4O4H13C14 (1)
Stoich.:	AB4C4D13E14 (1)
Weight, g/mol:	465.217618
ΔH_f, kcal/mol:	-38.85
Dipole, Da:	5.97
IP(EA), eV:	-10.26(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

CC(C1=CC=C(C=C1)C(=O)OC)NC2=C(C(=NC=N2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations