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C22H19N3O3BrF | Cheminformatics
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(E)-3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C22H19N3O3BrF | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |
(E)-3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C22H19N3O3BrF

Smiles : O=C(/C=C/c(cc1)cc(Br)c1F)N1CC(COc2ncnc3ccccc23)OCC1

InChI : InChI=1S/C22H19BrFN3O3/c23-18-11-15(5-7-19(18)24)6-8-21(28)27-9-10-29-16(12-27)13-30-22-17-3-1-2-4-20(17)25-14-26-22/h1-8,11,14,16H,9-10,12-13H2/t16-/m1/s1

InChIK : NFUKEYVTLPEQBV-MRXNPFEDSA-N

TotalMolweight : 472.313

Molweight : 472.313

MonoisotopicMass : 471.059381

CLogP : 3.9376

CLogS : -5.194

H Acceptors : 6

TotalSurfaceArea : 318.71

Relative PSA : 0.18365

PolarSurfaceArea : 64.55

Druglikeness : -0.12167

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.6

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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