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C21H21N5O3 (E)-3-pyridin-2-yl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one | Chemryt

(E)-3-pyridin-2-yl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C21H21N5O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (E)-3-pyridin-2-yl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C21H21N5O3

Smiles : O=C(/C=C/c1ncccc1)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1

InChI : InChI=1S/C21H21N5O3/c27-21(9-4-17-3-1-2-10-23-17)25-11-12-28-20(13-25)14-29-19-7-5-18(6-8-19)26-16-22-15-24-26/h1-10,15-16,20H,11-14H2/t20-/m1/s1

InChIK : UIMJLYVQMVNOKN-HXUWFJFHSA-N

TotalMolweight : 391.43

Molweight : 391.43

MonoisotopicMass : 391.16444

CLogP : 1.1047

CLogS : -2.365

H Acceptors : 8

TotalSurfaceArea : 306.85

Relative PSA : 0.24888

PolarSurfaceArea : 82.37

Druglikeness : 4.7655

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 4

StereoCon : racemate

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