Geometry & MOs

Info

ID:	297930
PubChem CID:	117636512
Reduced:	F2O3N4H18C25 (1)
Stoich.:	A2B3C4D18E25 (1)
Weight, g/mol:	527.158052
ΔH_f, kcal/mol:	-93.69
Dipole, Da:	7.77
IP(EA), eV:	-8.32(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

Drug info:

PubChemData

Smile

C1CN(C2=C1C=C(C=C2)NC3=NC=NC4=CC5=C(C=C43)OCO5)C(=O)CC6=C(C=CC(=C6)F)F

DOS

IR

Vibrations