Geometry & MOs

Info

ID:	323396
PubChem CID:	126674690
Reduced:	ClNOH8C9 (2)
Stoich.:	ABCD8E9 (2)
Weight, g/mol:	531.180599
ΔH_f, kcal/mol:	-46.67
Dipole, Da:	3.67
IP(EA), eV:	-8.45(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-1-[(3R)-1-[3-(methylideneamino)propyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C(=O)CC2C3=C(C=CC(=C3NC2=O)Cl)Cl

DOS

IR

Vibrations