Geometry & MOs

Info

ID:	445765
PubChem CID:	135269388
Reduced:	NPC10H22 (1)
Stoich.:	ABC10D22 (1)
Weight, g/mol:	456.213696
ΔH_f, kcal/mol:	-28.43
Dipole, Da:	2.1
IP(EA), eV:	-8.9(1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-8-[3-(difluoromethyl)phenyl]-7-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-methylidenepurin-2-one

Drug info:

PubChemData

Smile

CCPCCC(CCC(=C)C)N

DOS

IR

Vibrations