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C7H7N2O2Cl3S | Cheminformatics

(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazinane

Molecular Formula : C7H7N2O2Cl3S | Mutagenic : high | Tumorigenic : low | Reproductive Effective : high |

MolName : (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazinane

MolecularFormula : C7H7N2O2Cl3S

Smiles : [O-][N+](/C(/C(Cl)=C(Cl)Cl)=C1/SCCCN1)=O

InChI : InChI=1S/C7H7Cl3N2O2S/c8-4(6(9)10)5(12(13)14)7-11-2-1-3-15-7/h11H,1-3H2

InChIK : KJKXKJYXJDKUDT-UHFFFAOYSA-N

TotalMolweight : 289.57

Molweight : 289.57

MonoisotopicMass : 287.929379

CLogP : 2.8911

CLogS : -4.34

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 186

Relative PSA : 0.31919

PolarSurfaceArea : 83.15

Druglikeness : -3.9829

Mutagenic : high

Tumorigenic : low

Reproductive Effective : high

Irritant : high

Nasty Functions : allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene

Shape Index : 0.53333

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 2

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 5

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon :

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