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C16H12N3O4F3 | Cheminformatics
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N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline

Molecular Formula : C16H12N3O4F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is a drug-like molecule.

MolName : N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline

MolecularFormula : C16H12N3O4F3

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

InChI : InChI=1S/C16H12F3N3O4/c17-16(18,19)11-2-3-12(13(8-11)22(23)24)21-20-9-10-1-4-14-15(7-10)26-6-5-25-14/h1-4,7-9,21H,5-6H2

InChIK : WPBDFGNAZJDXHK-UHFFFAOYSA-N

TotalMolweight : 367.282

Molweight : 367.282

MonoisotopicMass : 367.077991

CLogP : 4.7464

CLogS : -4.569

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 256.39

Relative PSA : 0.28624

PolarSurfaceArea : 88.67

Druglikeness : -17.65

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
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