2-nitro-6-[(2E)-penta-2,4-dienoxy]benzoic acid

Formula:C12H11NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-nitro-6-[(2E)-penta-2,4-dienoxy]benzoic acid is a drug-like molecule.

MolName	2-nitro-6-[(2E)-penta-2,4-dienoxy]benzoic acid
MolecularFormula	C12H11NO5
Smiles	C=C/C=C/COc1cccc([N+]([O-])=O)c1C(O)=O
InChI	InChI=1S/C12H11NO5/c1-2-3-4-8-18-10-7-5-6-9(13(16)17)11(10)12(14)15/h2-7H,1,8H2,(H,14,15)
InChIK	SKRAPICIYLVSIV-UHFFFAOYSA-N
TotalMolweight	249.221
Molweight	249.221
MonoisotopicMass	249.063724
CLogP	1.4849
CLogS	-2.928
H Acceptors	6
H Donors	1
TotalSurfaceArea	195.83
Relative PSA	0.33989
PolarSurfaceArea	92.35
Druglikeness	-10.545
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.61111
Fragments	1
Non HAtoms	18
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
AcidicOxygens	2
StereoCon

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