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C24H17N4O4Br | Cheminformatics
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6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine

Molecular Formula : C24H17N4O4Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine is not a drug-like molecule.

MolName : 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine

MolecularFormula : C24H17N4O4Br

Smiles : [O-][N+](c1c(/C=N\Nc2cc(-c3ccccc3)c(cc(cc3)Br)c3n2)cc2OCCOc2c1)=O

InChI : InChI=1S/C24H17BrN4O4/c25-17-6-7-20-19(11-17)18(15-4-2-1-3-5-15)12-24(27-20)28-26-14-16-10-22-23(33-9-8-32-22)13-21(16)29(30)31/h1-7,10-14H,8-9H2,(H,27,28)

InChIK : MZRNGLOOFBTDOW-UHFFFAOYSA-N

TotalMolweight : 505.327

Molweight : 505.327

MonoisotopicMass : 504.043317

CLogP : 6.7795

CLogS : -7.942

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 338.68

Relative PSA : 0.24908

PolarSurfaceArea : 101.56

Druglikeness : -12.25

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.48485

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 5

Symmetricatoms : 2

Aromatic Nitrogens : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine
2 - 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinolin-2-amine
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