Geometry & MOs

Info

ID:	446116
PubChem CID:	135272452
Reduced:	ON2C30H46 (1)
Stoich.:	AB2C30D46 (1)
Weight, g/mol:	540.209673
ΔH_f, kcal/mol:	-40.48
Dipole, Da:	1.35
IP(EA), eV:	-8.28(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(dimethylamino)propyl]-1-(3-hydroxynaphthalen-1-yl)-8-(1-prop-2-enoylazetidin-3-yl)-2-(trifluoromethyl)purin-6-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOC1=C(C=C(C=C1)N=NC2=CC(=C(C=C2)C)C(C)(C)C)C

DOS

IR

Vibrations