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C19H19N2O4Br | Cheminformatics

4-bromo-N-[(Z)-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]methylideneamino]benzamide

Molecular Formula : C19H19N2O4Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-bromo-N-[(Z)-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]methylideneamino]benzamide

MolecularFormula : C19H19N2O4Br

Smiles : O=C(c(cc1)ccc1Br)N/N=C\c(cc1)ccc1OC[C@H]1OCCOC1

InChI : InChI=1S/C19H19BrN2O4/c20-16-5-3-15(4-6-16)19(23)22-21-11-14-1-7-17(8-2-14)26-13-18-12-24-9-10-25-18/h1-8,11,18H,9-10,12-13H2,(H,22,23)/t18-/m0/s1

InChIK : ITGNYSARGJOTTL-SFHVURJKSA-N

TotalMolweight : 419.274

Molweight : 419.274

MonoisotopicMass : 418.052819

CLogP : 3.3346

CLogS : -4.639

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 289.66

Relative PSA : 0.22789

PolarSurfaceArea : 69.15

Druglikeness : -8.8553

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

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

Shape Index : 0.73077

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

StereoCon : this enantiomer

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