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C19H17N5O3ClF | Cheminformatics
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(E)-3-(2-chloro-6-fluorophenyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C19H17N5O3ClF | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-(2-chloro-6-fluorophenyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(2-chloro-6-fluorophenyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C19H17N5O3ClF

Smiles : O=C(/C=C/c(c(F)ccc1)c1Cl)N1CC(COn2nnc3cccnc23)OCC1

InChI : InChI=1S/C19H17ClFN5O3/c20-15-3-1-4-16(21)14(15)6-7-18(27)25-9-10-28-13(11-25)12-29-26-19-17(23-24-26)5-2-8-22-19/h1-8,13H,9-12H2/t13-/m1/s1

InChIK : FQWKHADVHCXROH-CYBMUJFWSA-N

TotalMolweight : 417.827

Molweight : 417.827

MonoisotopicMass : 417.100395

CLogP : 2.7949

CLogS : -5.144

H Acceptors : 8

TotalSurfaceArea : 303.46

Relative PSA : 0.25166

PolarSurfaceArea : 82.37

Druglikeness : -2.0823

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58621

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 4

StereoCon : racemate

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1 - (E)-3-(2-chloro-6-fluorophenyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
2 - (E)-3-(2-chloro-6-fluorophenyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
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