Geometry & MOs

Info

ID:	441636
PubChem CID:	135238162
Reduced:	FBr2O3H7C9 (1)
Stoich.:	AB2C3D7E9 (1)
Weight, g/mol:	587.229756
ΔH_f, kcal/mol:	-129.81
Dipole, Da:	3.36
IP(EA), eV:	-9.46(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(3-cyanophenyl)-5-[3-[4-(dimethylamino)but-2-enoyl-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1F)C(=O)OC)Br)Br

DOS

IR

Vibrations