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C14H9N3O6 | Cheminformatics
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2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene

Molecular Formula : C14H9N3O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene is a drug-like molecule.

MolName : 2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene

MolecularFormula : C14H9N3O6

Smiles : [O-][N+](c1cccc(/C=C/c(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)c1)=O

InChI : InChI=1S/C14H9N3O6/c18-15(19)12-3-1-2-10(8-12)4-5-11-6-7-13(16(20)21)9-14(11)17(22)23/h1-9H

InChIK : OUXDWRIVHNBVLH-UHFFFAOYSA-N

TotalMolweight : 315.24

Molweight : 315.24

MonoisotopicMass : 315.049137

CLogP : 1.1018

CLogS : -5.132

H Acceptors : 9

TotalSurfaceArea : 230.53

Relative PSA : 0.39587

PolarSurfaceArea : 137.46

Druglikeness : -6.9544

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.56522

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

AcidicOxygens : 3

StereoCon :

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