Geometry & MOs

Info

ID:	436289
PubChem CID:	135198139
Reduced:	O3N7H29C32 (1)
Stoich.:	A3B7C29D32 (1)
Weight, g/mol:	320.082874
ΔH_f, kcal/mol:	21.24
Dipole, Da:	11.35
IP(EA), eV:	-8.26(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chloro-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)aniline

Drug info:

PubChemData

Smile

CN1C=C(C2=C(N=CN=C21)N)C3=CC=C(C=C3)NC(=O)C4=CN(C=C(C4=O)C5=CC=C(C=C5)C#N)CC6CCOCC6

DOS

IR

Vibrations