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

C21H21NO5S | Cheminformatics
Menu

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

Molecular Formula : C21H21NO5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C21H21NO5S

Smiles : O=C(/C=C/Sc1ccccc1)N1CC(COc(cc2)cc3c2OCO3)OCC1

InChI : InChI=1S/C21H21NO5S/c23-21(8-11-28-18-4-2-1-3-5-18)22-9-10-24-17(13-22)14-25-16-6-7-19-20(12-16)27-15-26-19/h1-8,11-12,17H,9-10,13-15H2/t17-/m1/s1

InChIK : IJOZBEQEUFWWRR-QGZVFWFLSA-N

TotalMolweight : 399.466

Molweight : 399.466

MonoisotopicMass : 399.114044

CLogP : 3.1644

CLogS : -4.123

H Acceptors : 6

TotalSurfaceArea : 299.36

Relative PSA : 0.24746

PolarSurfaceArea : 82.53

Druglikeness : 3.1181

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

Click to Load Molecule:
1 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
2 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

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


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