Geometry & MOs

Info

ID:	230428
PubChem CID:	87570875
Reduced:	PO4H23C28 (1)
Stoich.:	AB4C23D28 (1)
Weight, g/mol:	434.137035
ΔH_f, kcal/mol:	-89.0
Dipole, Da:	5.54
IP(EA), eV:	-8.72(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(6-chloro-1-oxidopyridin-1-ium-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations