Geometry & MOs

Info

ID:	136738
PubChem CID:	52091612
Reduced:	O2N7H19C20 (1)
Stoich.:	A2B7C19D20 (1)
Weight, g/mol:	461.277733
ΔH_f, kcal/mol:	41.76
Dipole, Da:	3.83
IP(EA), eV:	-8.78(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[2-[[4-[[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]amino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=NC(=NC(=C3C=N2)NC4=CC=C(C=C4)C(=O)N)NCCO

DOS

IR

Vibrations