Geometry & MOs

Info

ID:	194359
PubChem CID:	78523638
Reduced:	FO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	382.180504
ΔH_f, kcal/mol:	-30.4
Dipole, Da:	17.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794693
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-6-(3-phenylpropyl)-5,7,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C1C2C(NC[NH+]1CCCC3=CC=CC=C3)N(C(=O)NC2=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations