(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole

Formula:C10H5N2O3BrCl2 Mutagenic:high Tumorigenic:high Reproductive Effective:none (2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole is a drug-like molecule.

MolName	(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole
MolecularFormula	C10H5N2O3BrCl2
Smiles	[O-][N+](/C(/C(/Cl)=C(\Cl)/Br)=C1/Oc(cccc2)c2N1)=O
InChI	InChI=1S/C10H5BrCl2N2O3/c11-9(13)7(12)8(15(16)17)10-14-5-3-1-2-4-6(5)18-10/h1-4,14H
InChIK	FLHOGHJTDYZQSJ-UHFFFAOYSA-N
TotalMolweight	351.971
Molweight	351.971
MonoisotopicMass	349.886058
CLogP	3.8105
CLogS	-6.272
H Acceptors	5
H Donors	1
TotalSurfaceArea	200.2
Relative PSA	0.25914
PolarSurfaceArea	67.08
Druglikeness	-8.8162
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene
Shape Index	0.5
Fragments	1
Non HAtoms	18
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
AcidicOxygens	1
StereoCon

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