Geometry & MOs

Info

ID:	164730
PubChem CID:	74443996
Reduced:	OF2N4C22H29 (1)
Stoich.:	AB2C4D22E29 (1)
Weight, g/mol:	438.108579
ΔH_f, kcal/mol:	-75.96
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759000
Charge, e:	0

Chem-info

IUPAC name:

1,3-dimethyl-7-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=CC(=C(C=C2)NC(C)C(=O)NC3=C(C=CC(=C3)F)F)C

DOS

IR

Vibrations