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C6H6N3O5Cl | Cheminformatics

(2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine

Molecular Formula : C6H6N3O5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine

MolecularFormula : C6H6N3O5Cl

Smiles : [O-][N+](/C(/C=C(/[N+]([O-])=O)\Cl)=C1/OCCN1)=O

InChI : InChI=1S/C6H6ClN3O5/c7-5(10(13)14)3-4(9(11)12)6-8-1-2-15-6/h3,8H,1-2H2

InChIK : TWIVAFFBIYQMQF-UHFFFAOYSA-N

TotalMolweight : 235.583

Molweight : 235.583

MonoisotopicMass : 234.999599

CLogP : -0.2382

CLogS : -3.757

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 159.37

Relative PSA : 0.51641

PolarSurfaceArea : 112.9

Druglikeness : -4.131

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53333

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 5

AcidicOxygens : 2

StereoCon :

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