4-[(E)-2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]benzoic acid
Formula:C21H14N2O3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]benzoic acid |
| MolecularFormula | C21H14N2O3 |
| Smiles | N#C/C(/C(Nc1cc2ccccc2cc1)=O)=C\c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C21H14N2O3/c22-13-18(11-14-5-7-16(8-6-14)21(25)26)20(24)23-19-10-9-15-3-1-2-4-17(15)12-19/h1-12H,(H,23,24)(H,25,26) |
| InChIK | NGFULPKFLKPNBO-UHFFFAOYSA-N |
| TotalMolweight | 342.353 |
| Molweight | 342.353 |
| MonoisotopicMass | 342.100443 |
| CLogP | 3.6678 |
| CLogS | -5.389 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 267.35 |
| Relative PSA | 0.24013 |
| PolarSurfaceArea | 90.19 |
| Druglikeness | -1.8494 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]benzoic acid | 2 - 4-[(E)-2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off