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C16H16NO4Cl | Cheminformatics

2-(chloromethyl)-2-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]-1,3-dioxolane

Molecular Formula : C16H16NO4Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |

MolName : 2-(chloromethyl)-2-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]-1,3-dioxolane

MolecularFormula : C16H16NO4Cl

Smiles : [O-][N+](c1ccc(/C=C/C=C/C=C/C2(CCl)OCCO2)cc1)=O

InChI : InChI=1S/C16H16ClNO4/c17-13-16(21-11-12-22-16)10-4-2-1-3-5-14-6-8-15(9-7-14)18(19)20/h1-10H,11-13H2

InChIK : NDUGZUSXFOTXIT-UHFFFAOYSA-N

TotalMolweight : 321.759

Molweight : 321.759

MonoisotopicMass : 321.076786

CLogP : 2.8665

CLogS : -3.965

H Acceptors : 5

TotalSurfaceArea : 250.04

Relative PSA : 0.20165

PolarSurfaceArea : 64.28

Druglikeness : -12.788

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : aromatic nitro

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 4

AcidicOxygens : 1

StereoCon :

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