Geometry & MOs

Info

ID:	378374
PubChem CID:	134224453
Reduced:	O3N8C27H32 (1)
Stoich.:	A3B8C27D32 (1)
Weight, g/mol:	502.269239
ΔH_f, kcal/mol:	-14.15
Dipole, Da:	2.99
IP(EA), eV:	-8.86(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexane-1,2-diol

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)C([C@H](CCC(=O)N)N)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

DOS

IR

Vibrations