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C23H20N4O4 | Cheminformatics

(E)-3-(4-hydroxyphenyl)-2-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]prop-2-enenitrile

Molecular Formula : C23H20N4O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : (E)-3-(4-hydroxyphenyl)-2-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]prop-2-enenitrile

MolecularFormula : C23H20N4O4

Smiles : N#C/C(/C(N1CC(COc2ncnc3ccccc23)OCC1)=O)=C\c(cc1)ccc1O

InChI : InChI=1S/C23H20N4O4/c24-12-17(11-16-5-7-18(28)8-6-16)23(29)27-9-10-30-19(13-27)14-31-22-20-3-1-2-4-21(20)25-15-26-22/h1-8,11,15,19,28H,9-10,13-14H2/t19-/m1/s1

InChIK : XTTBSYMETKVAIU-LJQANCHMSA-N

TotalMolweight : 416.436

Molweight : 416.436

MonoisotopicMass : 416.148456

CLogP : 2.6179

CLogS : -4.022

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 320

Relative PSA : 0.26622

PolarSurfaceArea : 108.57

Druglikeness : 0.74726

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.58065

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

Request More Details | (E)-3-(4-hydroxyphenyl)-2-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]prop-2-enenitrile


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