Geometry & MOs

Info

ID:	49422
PubChem CID:	11533002
Reduced:	S2O3N4C20H30 (1)
Stoich.:	A2B3C4D20E30 (1)
Weight, g/mol:	474.08037
ΔH_f, kcal/mol:	-95.75
Dipole, Da:	2.42
IP(EA), eV:	-8.39(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=CC(=C(NC1=O)C)C2=CC=C(S2)S(=O)(=O)NCCCN3CCN(CC3)C

DOS

IR

Vibrations