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C12H12NO4Cl | Cheminformatics

2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane

Molecular Formula : C12H12NO4Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |

MolName : 2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane

MolecularFormula : C12H12NO4Cl

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

InChI : InChI=1S/C12H12ClNO4/c13-9-12(17-7-8-18-12)6-5-10-1-3-11(4-2-10)14(15)16/h1-6H,7-9H2

InChIK : HOUUSEDRFDXIKN-UHFFFAOYSA-N

TotalMolweight : 269.683

Molweight : 269.683

MonoisotopicMass : 269.045486

CLogP : 1.5533

CLogS : -3.341

H Acceptors : 5

TotalSurfaceArea : 197.04

Relative PSA : 0.25589

PolarSurfaceArea : 64.28

Druglikeness : -13.359

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : aromatic nitro

Shape Index : 0.61111

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 4

AcidicOxygens : 1

StereoCon :

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