Geometry & MOs

Info

ID:	318595
PubChem CID:	126652179
Reduced:	BrFNO2H5C7 (1)
Stoich.:	ABCD2E5F7 (1)
Weight, g/mol:	428.03454
ΔH_f, kcal/mol:	-31.57
Dipole, Da:	6.53
IP(EA), eV:	-10.36(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)[N+](=O)[O-])F)Br

DOS

IR

Vibrations