Geometry & MOs

Info

ID:	49689
PubChem CID:	11533553
Reduced:	ON6C31H36 (1)
Stoich.:	AB6C31D36 (1)
Weight, g/mol:	508.2102
ΔH_f, kcal/mol:	113.05
Dipole, Da:	8.98
IP(EA), eV:	-8.89(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(C2=NN=NN2C3=C(C=CC=C3C)C)N4CCN(CC4)C/C=C/C5=CC=CC=C5

DOS

IR

Vibrations