Geometry & MOs

Info

ID:	446248
PubChem CID:	135273481
Reduced:	ON2C10H12 (2)
Stoich.:	AB2C10D12 (2)
Weight, g/mol:	526.209531
ΔH_f, kcal/mol:	-27.86
Dipole, Da:	2.51
IP(EA), eV:	-8.8(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-[5-chloro-1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2CCC(=O)CC2)NC3=NC(=NC(=C3)C)OC)C=N

DOS

IR

Vibrations