Geometry & MOs

Info

ID:	49706
PubChem CID:	11533609
Reduced:	BrCl2O2N5C20H20 (1)
Stoich.:	AB2C2D5E20F20 (1)
Weight, g/mol:	513.237604
ΔH_f, kcal/mol:	45.7
Dipole, Da:	7.39
IP(EA), eV:	-8.48(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN(C)C1=CN=C2N1C=C(C(=C2Cl)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCC4CC4

DOS

IR

Vibrations