Chemical name Oxadiazon CAS RN 19666-30-9 SMILES O=C1OC(=NN1c2cc(OC(C)C)c(Cl)cc2(Cl))C(C)(C)C FORMULA C15H18N2O3Cl2 Molecular weight 344.069 Properties Descriptor: Square root of Partial Surface Area of H atoms 0.13 Descriptor: HOMO - LUMO energy gap (AM1) 7.8222 Descriptor: Max Sigma-Sigma bond order (AM1) 0.7361 Descriptor: WFOSA Atomic charge (Zefirov) weighted FOSA 7.9031 Descriptor: DPSA1 Difference in CPSAs (PPSA1-PNSA1) (AM1) 420.418 Descriptor: Partial Surface Area of H atoms 0.5724 Descriptor: Number of H atoms 18.0 Descriptor: No. of occupied electronic levels (AM1) / # atoms 1.5 Descriptor: Highest exchange energy (AM1) for C - C bonds -0.757

#	QMRF#	Title	Version	Last updated	Found in	View	Download
1	Q17-10-1-311	Nonlinear QSAR: artificial neural network for in vitro chromosomal aberration	1		Chromosomal_Aberration_trainingset_501 (data_training)

Attachments

#	File	File format	Description	Type	Updated
1	Chromosomal_Aberration_trainingset_501.sdf	sdf	Chromosomal_Aberration_trainingset_501	data_training	2011-06-06 17:20:38.0
2	Chromosomal_Aberration_testset_50.sdf	sdf	Chromosomal_Aberration_testset_50	data_validation	2011-06-06 17:21:07.0
3	Chromosomal_Aberration_selectionset_50.sdf	sdf	Chromosomal_Aberration_selectionset_50	data_validation	2011-06-06 17:22:07.0
4	9-9-8-1.snn	snn	9-9-8-1	document	2011-06-06 17:22:43.0

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