Geometry & MOs

Info

ID:	341892
PubChem CID:	127264585
Reduced:	ClNO4C12H16 (1)
Stoich.:	ABC4D12E16 (1)
Weight, g/mol:	489.168001
ΔH_f, kcal/mol:	-188.57
Dipole, Da:	4.77
IP(EA), eV:	-9.87(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC(=O)[C@@H](CCC(=O)O)N.Cl

DOS

IR

Vibrations