Geometry & MOs

Info

ID:	217317
PubChem CID:	85087606
Reduced:	BrNOSC16H22 (1)
Stoich.:	ABCDE16F22 (1)
Weight, g/mol:	356.144868
ΔH_f, kcal/mol:	-52.51
Dipole, Da:	8.16
IP(EA), eV:	-8.85(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(5-fluoro-2-methylphenyl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

CCC1C(NC(=O)C(C1SC2=CC(=CC(=C2)C)C)Br)C

DOS

IR

Vibrations