Geometry & MOs

Info

ID:	446117
PubChem CID:	135272456
Reduced:	FON2C9H9 (3)
Stoich.:	ABC2D9E9 (3)
Weight, g/mol:	528.220907
ΔH_f, kcal/mol:	-145.32
Dipole, Da:	4.31
IP(EA), eV:	-8.91(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-8-(1-prop-2-enoylazetidin-3-yl)-2-(trifluoromethyl)purin-6-one

Drug info:

PubChemData

Smile

CN(C)CCCN1C(=NC2=C1C(=O)N(C(=N2)C(F)(F)F)C3=CC(=CC4=CC=CC=C43)O)C5CN(C5)C(=O)C=C

DOS

IR

Vibrations