Geometry & MOs

Info

ID:	84843
PubChem CID:	49870284
Reduced:	ClO7H15C17 (1)
Stoich.:	AB7C15D17 (1)
Weight, g/mol:	439.200825
ΔH_f, kcal/mol:	-240.42
Dipole, Da:	5.65
IP(EA), eV:	-8.57(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC2=[O+]C(=C(C=C2C(=C1)OC)O)C3=CC(=C(C(=C3)O)O)O.[Cl-]

DOS

IR

Vibrations