Geometry & MOs

Info

ID:	299836
PubChem CID:	117695883
Reduced:	BrNO2H20C22 (1)
Stoich.:	ABC2D20E22 (1)
Weight, g/mol:	334.10659
ΔH_f, kcal/mol:	-12.58
Dipole, Da:	5.59
IP(EA), eV:	-8.37(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[6-(3-hydroxyanilino)pyrimidin-4-yl]amino]-1-benzofuran-7-ol

Drug info:

PubChemData

Smile

CC(=O)N(CC1=CC=CC=C1C2=CC=CC=C2Br)C3=CC=C(C=C3)OC

DOS

IR

Vibrations