Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C21H19NO5BrF | Cheminformatics

(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one

Molecular Formula : C21H19NO5BrF | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one

MolecularFormula : C21H19NO5BrF

Smiles : O=C(/C=C/c(cc1)cc(Br)c1F)N1CC(COc(cc2)cc3c2OCO3)OCC1

InChI : InChI=1S/C21H19BrFNO5/c22-17-9-14(1-4-18(17)23)2-6-21(25)24-7-8-26-16(11-24)12-27-15-3-5-19-20(10-15)29-13-28-19/h1-6,9-10,16H,7-8,11-13H2/t16-/m1/s1

InChIK : PPRIEIXQBCVYRQ-MRXNPFEDSA-N

TotalMolweight : 464.286

Molweight : 464.286

MonoisotopicMass : 463.043063

CLogP : 3.9439

CLogS : -4.883

H Acceptors : 6

TotalSurfaceArea : 306.85

Relative PSA : 0.18442

PolarSurfaceArea : 57.23

Druglikeness : -0.1487

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Amides : 1

StereoCon : racemate

Request More Details | (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments