Geometry & MOs

Info

ID:	309998
PubChem CID:	126572583
Reduced:	OCl2N4C11H20 (1)
Stoich.:	AB2C4D11E20 (1)
Weight, g/mol:	408.14585
ΔH_f, kcal/mol:	-54.36
Dipole, Da:	6.42
IP(EA), eV:	-8.63(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl carbamate

Drug info:

PubChemData

Smile

CC(C)N(C)C1=CN=C(C(=N1)Cl)CNCCO.Cl

DOS

IR

Vibrations