[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl] 3,5-dinitrobenzoate

Formula:C15H14N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none [(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl] 3,5-dinitrobenzoate is a drug-like molecule.

MolName	[(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl] 3,5-dinitrobenzoate
MolecularFormula	C15H14N2O6
Smiles	[O-][N+](c1cc(C(O[C@H]2/C=C\CC/C=C\C2)=O)cc([N+]([O-])=O)c1)=O
InChI	InChI=1S/C15H14N2O6/c18-15(23-14-6-4-2-1-3-5-7-14)11-8-12(16(19)20)10-13(9-11)17(21)22/h2,4-5,7-10,14H,1,3,6H2/b4-2?,7-5-/t14-/m1/s1
InChIK	XILVNCHRNLBBKU-XBWDSTINSA-N
TotalMolweight	318.284
Molweight	318.284
MonoisotopicMass	318.085188
CLogP	2.1942
CLogS	-4.335
H Acceptors	8
TotalSurfaceArea	241.63
Relative PSA	0.34714
PolarSurfaceArea	117.94
Druglikeness	-10.672
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.52174
Fragments	1
Non HAtoms	23
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	5
Rings Closures	2
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	7
Symmetricatoms	5
AcidicOxygens	2
StereoCon	this enantiomer

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1 - [(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl] 3,5-dinitrobenzoate | 2 - [(1R,2Z,6Z)-cycloocta-2,6-dien-1-yl] 3,5-dinitrobenzoate

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