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C23H16N5O4Br | Cheminformatics

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

Molecular Formula : C23H16N5O4Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-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-phenylquinazolin-2-amine

MolecularFormula : C23H16N5O4Br

Smiles : [O-][N+](c1c(/C=N\Nc2nc(-c3ccccc3)c(cc(cc3)Br)c3n2)cc2OCCOc2c1)=O

InChI : InChI=1S/C23H16BrN5O4/c24-16-6-7-18-17(11-16)22(14-4-2-1-3-5-14)27-23(26-18)28-25-13-15-10-20-21(33-9-8-32-20)12-19(15)29(30)31/h1-7,10-13H,8-9H2,(H,26,27,28)

InChIK : TZJYEURSABFGRE-UHFFFAOYSA-N

TotalMolweight : 506.315

Molweight : 506.315

MonoisotopicMass : 505.038566

CLogP : 6.4967

CLogS : -7.171

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 337.44

Relative PSA : 0.28251

PolarSurfaceArea : 114.45

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 : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 5

Symmetricatoms : 2

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :

Request More Details | 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine


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