Geometry & MOs

Info

ID:	233238
PubChem CID:	89449417
Reduced:	O2N8C23H30 (1)
Stoich.:	A2B8C23D30 (1)
Weight, g/mol:	456.167666
ΔH_f, kcal/mol:	9.55
Dipole, Da:	3.22
IP(EA), eV:	-8.62(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[6-chloro-4-[4-(methylcarbamoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CNC(=O)NC1=CC=C(C=C1)C2=C3C=NN(C3=NC(=N2)N4CCOCC4)C5CCN(CC5)C

DOS

IR

Vibrations