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C14H11NO4 | Cheminformatics

(2-oxooxolan-3-yl) (E)-2-cyano-3-phenylprop-2-enoate

Molecular Formula : C14H11NO4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2-oxooxolan-3-yl) (E)-2-cyano-3-phenylprop-2-enoate

MolecularFormula : C14H11NO4

Smiles : N#C/C(/C(OC(CCO1)C1=O)=O)=C\c1ccccc1

InChI : InChI=1S/C14H11NO4/c15-9-11(8-10-4-2-1-3-5-10)13(16)19-12-6-7-18-14(12)17/h1-5,8,12H,6-7H2/t12-/m0/s1

InChIK : RYOITSOQCQFNIF-LBPRGKRZSA-N

TotalMolweight : 257.244

Molweight : 257.244

MonoisotopicMass : 257.068809

CLogP : 1.2373

CLogS : -2.796

H Acceptors : 5

TotalSurfaceArea : 201.7

Relative PSA : 0.29569

PolarSurfaceArea : 76.39

Druglikeness : -3.425

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : twice activated DB

Shape Index : 0.57895

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 5

Symmetricatoms : 2

StereoCon : racemate

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