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C14H12N2O2Cl2 | Cheminformatics

(E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

Molecular Formula : C14H12N2O2Cl2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is a drug-like molecule.

MolName : (E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

MolecularFormula : C14H12N2O2Cl2

Smiles : N#C/C(/C(N1CCOCC1)=O)=C\c(c(Cl)ccc1)c1Cl

InChI : InChI=1S/C14H12Cl2N2O2/c15-12-2-1-3-13(16)11(12)8-10(9-17)14(19)18-4-6-20-7-5-18/h1-3,8H,4-7H2

InChIK : KEYKVMSHBBYQJA-UHFFFAOYSA-N

TotalMolweight : 311.167

Molweight : 311.167

MonoisotopicMass : 310.027582

CLogP : 2.7271

CLogS : -3.44

H Acceptors : 4

TotalSurfaceArea : 230.11

Relative PSA : 0.17448

PolarSurfaceArea : 53.33

Druglikeness : -0.49041

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : twice activated DB

Shape Index : 0.55

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 5

Symmetricatoms : 5

Amides : 1

StereoCon :

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