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C21H22N6O4 | Cheminformatics

(E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide

Molecular Formula : C21H22N6O4 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : (E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide

MolecularFormula : C21H22N6O4

Smiles : O=C(/C=C/C(N1CC(COn2nnc3cccnc23)OCC1)=O)NCc1ccccc1

InChI : InChI=1S/C21H22N6O4/c28-19(23-13-16-5-2-1-3-6-16)8-9-20(29)26-11-12-30-17(14-26)15-31-27-21-18(24-25-27)7-4-10-22-21/h1-10,17H,11-15H2,(H,23,28)/t17-/m1/s1

InChIK : UEAPLUKPIFMXKX-QGZVFWFLSA-N

TotalMolweight : 422.444

Molweight : 422.444

MonoisotopicMass : 422.170254

CLogP : 1.0672

CLogS : -3.656

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 324.66

Relative PSA : 0.31069

PolarSurfaceArea : 111.47

Druglikeness : -0.22987

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64516

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 2

Aromatic Nitrogens : 4

StereoCon : racemate

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