(E)-2-benzoyl-3-(2-hydroxynaphthalen-1-yl)prop-2-enenitrile
Formula:C20H13NO2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-(2-hydroxynaphthalen-1-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(2-hydroxynaphthalen-1-yl)prop-2-enenitrile |
| MolecularFormula | C20H13NO2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(c1ccccc1cc1)c1O |
| InChI | InChI=1S/C20H13NO2/c21-13-16(20(23)15-7-2-1-3-8-15)12-18-17-9-5-4-6-14(17)10-11-19(18)22/h1-12,22H |
| InChIK | POJULSGAJFSFPD-UHFFFAOYSA-N |
| TotalMolweight | 299.328 |
| Molweight | 299.328 |
| MonoisotopicMass | 299.094629 |
| CLogP | 4.0045 |
| CLogS | -5.422 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 238.14 |
| Relative PSA | 0.16671 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -3.8095 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-benzoyl-3-(2-hydroxynaphthalen-1-yl)prop-2-enenitrile | 2 - (E)-2-benzoyl-3-(2-hydroxynaphthalen-1-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off