Geometry & MOs

Info

ID:	127406
PubChem CID:	51000965
Reduced:	BrClFO2N4H11C20 (1)
Stoich.:	ABCD2E4F11G20 (1)
Weight, g/mol:	413.196408
ΔH_f, kcal/mol:	74.15
Dipole, Da:	5.57
IP(EA), eV:	-9.08(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-pyridin-4-yl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

Drug info:

PubChemData

Smile

C1=CN(C2=NN=C(C2=C1)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F)O

DOS

IR

Vibrations