Geometry & MOs

Info

ID:	297519
PubChem CID:	117619528
Reduced:	NO5H33C34 (1)
Stoich.:	AB5C33D34 (1)
Weight, g/mol:	428.176087
ΔH_f, kcal/mol:	-124.75
Dipole, Da:	3.24
IP(EA), eV:	-8.82(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-3-(3-methylphenyl)-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1C(COC(O1)C2=CC=C(C=C2)OCC3=CC=C(C=C3)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

DOS

IR

Vibrations