Geometry & MOs

Info

ID:	228759
PubChem CID:	87565689
Reduced:	ON7H23C24 (1)
Stoich.:	AB7C23D24 (1)
Weight, g/mol:	425.196408
ΔH_f, kcal/mol:	121.49
Dipole, Da:	5.53
IP(EA), eV:	-8.9(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-1-yl]phenyl]-4H-pyrimidine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2C3=CN(CN=C3)C#N)C(=O)CN4C=CC5=C4N=CC=C5

DOS

IR

Vibrations