Geometry & MOs

Info

ID:	193071
PubChem CID:	78338111
Reduced:	BrO4N5C31H32 (1)
Stoich.:	AB4C5D31E32 (1)
Weight, g/mol:	447.263425
ΔH_f, kcal/mol:	-50.31
Dipole, Da:	4.59
IP(EA), eV:	-8.91(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(3,5-dimethylphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(NNC2=O)C(C(=O)NN=CC3=CC=CC=C3OCC4=CC=C(C=C4)Br)NC(=O)C5=CC=CC=C5

DOS

IR

Vibrations