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C22H20N8O4 | Cheminformatics

(Z)-N-(1,2,4-triazol-4-yl)-1-[4-[[(2S,3S)-3-[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]methanimine

Molecular Formula : C22H20N8O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-N-(1,2,4-triazol-4-yl)-1-[4-[[(2S,3S)-3-[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]methanimine

MolecularFormula : C22H20N8O4

Smiles : C(CO[C@H]1Oc2ccc(/C=N\n3cnnc3)cc2)O[C@H]1Oc1ccc(/C=N\n2cnnc2)cc1

InChI : InChI=1S/C22H20N8O4/c1-5-19(6-2-17(1)11-27-29-13-23-24-14-29)33-21-22(32-10-9-31-21)34-20-7-3-18(4-8-20)12-28-30-15-25-26-16-30/h1-8,11-16,21-22H,9-10H2/t21-,22-/m0/s1

InChIK : MCXDDDJUMICPED-VXKWHMMOSA-N

TotalMolweight : 460.453

Molweight : 460.453

MonoisotopicMass : 460.160752

CLogP : 2.0512

CLogS : -8.302

H Acceptors : 12

TotalSurfaceArea : 354.52

Relative PSA : 0.34029

PolarSurfaceArea : 123.06

Druglikeness : -3.7363

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.64706

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 2

Rotatable Bond : 8

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 8

Symmetricatoms : 21

Aromatic Nitrogens : 6

StereoCon : this enantiomer

Request More Details | (Z)-N-(1,2,4-triazol-4-yl)-1-[4-[[(2S,3S)-3-[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]methanimine


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