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C16H11NO2Cl2 | Cheminformatics
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1,3-dichloro-2-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzene

Molecular Formula : C16H11NO2Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
1,3-dichloro-2-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzene is a drug-like molecule.

MolName : 1,3-dichloro-2-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzene

MolecularFormula : C16H11NO2Cl2

Smiles : [O-][N+](c1cccc(/C=C/C=C/c(c(Cl)ccc2)c2Cl)c1)=O

InChI : InChI=1S/C16H11Cl2NO2/c17-15-9-4-10-16(18)14(15)8-2-1-5-12-6-3-7-13(11-12)19(20)21/h1-11H

InChIK : BCTXKUNHOYWJAV-UHFFFAOYSA-N

TotalMolweight : 320.174

Molweight : 320.174

MonoisotopicMass : 319.016683

CLogP : 4.8136

CLogS : -5.996

H Acceptors : 3

TotalSurfaceArea : 240.53

Relative PSA : 0.12647

PolarSurfaceArea : 45.82

Druglikeness : -6.3762

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.61905

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 3

AcidicOxygens : 1

StereoCon :

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