Geometry & MOs

Info

ID:	17348
PubChem CID:	493758
Reduced:	BrN5H12C16 (1)
Stoich.:	AB5C12D16 (1)
Weight, g/mol:	353.02761
ΔH_f, kcal/mol:	123.33
Dipole, Da:	2.6
IP(EA), eV:	-9.04(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-6-bromo-7-(3-phenylprop-2-enyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CCN2C(=C(C3=C(N=CN=C32)N)C#N)Br

DOS

IR

Vibrations