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C21H20N6O3 | Cheminformatics

(E)-3-(1H-indol-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C21H20N6O3 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : (E)-3-(1H-indol-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C21H20N6O3

Smiles : O=C(/C=C/c1c[nH]c2c1cccc2)N1CC(COn2nnc3cccnc23)OCC1

InChI : InChI=1S/C21H20N6O3/c28-20(8-7-15-12-23-18-5-2-1-4-17(15)18)26-10-11-29-16(13-26)14-30-27-21-19(24-25-27)6-3-9-22-21/h1-9,12,16,23H,10-11,13-14H2/t16-/m1/s1

InChIK : NVEOOEMKEOCLKG-MRXNPFEDSA-N

TotalMolweight : 404.429

Molweight : 404.429

MonoisotopicMass : 404.159689

CLogP : 2.1275

CLogS : -4.619

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 305.86

Relative PSA : 0.29543

PolarSurfaceArea : 98.16

Druglikeness : -0.55907

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 18

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 5

StereoCon : racemate

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