Geometry & MOs

Info

ID:	336889
PubChem CID:	127255896
Reduced:	FSB2N2O5C33H37 (1)
Stoich.:	ABC2D2E5F33G37 (1)
Weight, g/mol:	422.162187
ΔH_f, kcal/mol:	-317.58
Dipole, Da:	3.81
IP(EA), eV:	-8.24(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-phenoxyphenyl)-1-[(3S)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N4C(OC5=C(C4=C3)C(=CC(=C5)B6OC(C(O6)(C)C)(C)C)F)C7=CN=C(S7)C8CC8

DOS

IR

Vibrations