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C22H19N3O3ClF | Cheminformatics

(E)-3-(2-chloro-6-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C22H19N3O3ClF | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (E)-3-(2-chloro-6-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C22H19N3O3ClF

Smiles : O=C(/C=C/c(c(F)ccc1)c1Cl)N1CC(COc2ncnc3ccccc23)OCC1

InChI : InChI=1S/C22H19ClFN3O3/c23-18-5-3-6-19(24)16(18)8-9-21(28)27-10-11-29-15(12-27)13-30-22-17-4-1-2-7-20(17)25-14-26-22/h1-9,14-15H,10-13H2/t15-/m1/s1

InChIK : JCXUFKQFZKJTIA-OAHLLOKOSA-N

TotalMolweight : 427.862

Molweight : 427.862

MonoisotopicMass : 427.109897

CLogP : 3.8184

CLogS : -5.096

H Acceptors : 6

TotalSurfaceArea : 315.5

Relative PSA : 0.18552

PolarSurfaceArea : 64.55

Druglikeness : 1.7202

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.56667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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