Geometry & MOs

Info

ID:	59650
PubChem CID:	24891509
Reduced:	ClOSN4C22H25 (1)
Stoich.:	ABCD4E22F25 (1)
Weight, g/mol:	384.096473
ΔH_f, kcal/mol:	4.51
Dipole, Da:	4.58
IP(EA), eV:	-8.58(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-9-ethyl-2-(3,3,3-trifluoro-2-methylpropyl)purin-6-one

Drug info:

PubChemData

Smile

CC1=C(SC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NCCNC4)N=C3.Cl

DOS

IR

Vibrations