Geometry & MOs

Info

ID:	315122
PubChem CID:	126624519
Reduced:	NH13C19 (1)
Stoich.:	AB13C19 (1)
Weight, g/mol:	408.169859
ΔH_f, kcal/mol:	89.04
Dipole, Da:	2.85
IP(EA), eV:	-8.92(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]-2,3-dihydrofuran-2-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)C=CN=C4

DOS

IR

Vibrations