Geometry & MOs

Info

ID:	217142
PubChem CID:	85087318
Reduced:	BrNOC17H22 (1)
Stoich.:	ABCD17E22 (1)
Weight, g/mol:	342.13036
ΔH_f, kcal/mol:	-36.4
Dipole, Da:	2.83
IP(EA), eV:	-9.61(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-benzyl-7-methyl-6-(trifluoromethyl)-1,4a,5,6,7,8a-hexahydropteridine-2,4-dione

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)C2(CC23CCCCC3)Br

DOS

IR

Vibrations