4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzonitrile
Molecular Formula : C18H13NO3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzonitrile is a drug-like molecule.
MolName : 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzonitrile |
MolecularFormula : C18H13NO3 |
Smiles : N#Cc(cc1)ccc1C(/C=C/c(cc1)cc2c1OCCO2)=O |
InChI : InChI=1S/C18H13NO3/c19-12-14-1-5-15(6-2-14)16(20)7-3-13-4-8-17-18(11-13)22-10-9-21-17/h1-8,11H,9-10H2 |
InChIK : RGEGKZQOANEIAL-UHFFFAOYSA-N |
TotalMolweight : 291.305 |
Molweight : 291.305 |
MonoisotopicMass : 291.089544 |
CLogP : 3.1182 |
CLogS : -4.795 |
H Acceptors : 4 |
TotalSurfaceArea : 233 |
Relative PSA : 0.2 |
PolarSurfaceArea : 59.32 |
Druglikeness : -11.114 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |