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C22H20N2O6 | Cheminformatics

(E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile

Molecular Formula : C22H20N2O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : (E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile

MolecularFormula : C22H20N2O6

Smiles : N#C/C(/C(N1CC(COc(cc2)cc3c2OCO3)OCC1)=O)=C\c(cc1)ccc1O

InChI : InChI=1S/C22H20N2O6/c23-11-16(9-15-1-3-17(25)4-2-15)22(26)24-7-8-27-19(12-24)13-28-18-5-6-20-21(10-18)30-14-29-20/h1-6,9-10,19,25H,7-8,12-14H2/t19-/m1/s1

InChIK : FWMWEPWUXCPJPN-LJQANCHMSA-N

TotalMolweight : 408.409

Molweight : 408.409

MonoisotopicMass : 408.132138

CLogP : 2.6242

CLogS : -3.711

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 308.14

Relative PSA : 0.27017

PolarSurfaceArea : 101.25

Druglikeness : 0.72716

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : twice activated DB

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 : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

Request More Details | (E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile


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