Geometry & MOs

Info

ID:	433854
PubChem CID:	135173997
Reduced:	BrFON2C12H12 (1)
Stoich.:	ABCD2E12F12 (1)
Weight, g/mol:	524.139051
ΔH_f, kcal/mol:	-32.99
Dipole, Da:	3.32
IP(EA), eV:	-9.01(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide

Drug info:

PubChemData

Smile

C1CCOC(C1)N2C3=C(C=CC(=C3C=N2)Br)F

DOS

IR

Vibrations