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C16H12N3O5Cl | Cheminformatics
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N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Molecular Formula : C16H12N3O5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.

MolName : N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

MolecularFormula : C16H12N3O5Cl

Smiles : [O-][N+](c(cc(/C=N\NC(c(cc1)cc2c1OCCO2)=O)cc1)c1Cl)=O

InChI : InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)

InChIK : JBZDQRYAZUFBTL-UHFFFAOYSA-N

TotalMolweight : 361.74

Molweight : 361.74

MonoisotopicMass : 361.046549

CLogP : 2.8648

CLogS : -5.099

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 260.1

Relative PSA : 0.3323

PolarSurfaceArea : 105.74

Druglikeness : -7.9522

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.6

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

AcidicOxygens : 1

StereoCon :

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1 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
2 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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