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C21H16N4O6 | Cheminformatics
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N-[(Z)-[2,3-dihydro-1,4-benzodioxin-6-yl(phenyl)methylidene]amino]-2,4-dinitroaniline

Molecular Formula : C21H16N4O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-[2,3-dihydro-1,4-benzodioxin-6-yl(phenyl)methylidene]amino]-2,4-dinitroaniline is a drug-like molecule.

MolName : N-[(Z)-[2,3-dihydro-1,4-benzodioxin-6-yl(phenyl)methylidene]amino]-2,4-dinitroaniline

MolecularFormula : C21H16N4O6

Smiles : [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/c1ccccc1)\c(cc1)cc2c1OCCO2)=O

InChI : InChI=1S/C21H16N4O6/c26-24(27)16-7-8-17(18(13-16)25(28)29)22-23-21(14-4-2-1-3-5-14)15-6-9-19-20(12-15)31-11-10-30-19/h1-9,12-13,22H,10-11H2

InChIK : RSQOTFQJPABPJL-UHFFFAOYSA-N

TotalMolweight : 420.38

Molweight : 420.38

MonoisotopicMass : 420.106986

CLogP : 4.1732

CLogS : -6.027

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 308.57

Relative PSA : 0.33642

PolarSurfaceArea : 134.49

Druglikeness : -11.335

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.48387

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 2

AcidicOxygens : 2

StereoCon :

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1 - N-[(Z)-[2,3-dihydro-1,4-benzodioxin-6-yl(phenyl)methylidene]amino]-2,4-dinitroaniline
2 - N-[(Z)-[2,3-dihydro-1,4-benzodioxin-6-yl(phenyl)methylidene]amino]-2,4-dinitroaniline
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