N-[(1S)-2-oxo-2-[(2Z)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
Formula:C27H19N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(1S)-2-oxo-2-[(2Z)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is a drug-like molecule.
| MolName | N-[(1S)-2-oxo-2-[(2Z)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide |
| MolecularFormula | C27H19N5O5 |
| Smiles | O=C([C@H](C(c1c2cccc1)=NNC2=O)NC(c1ccccc1)=O)N/N=C\C1=COc(cccc2)c2C1=O |
| InChI | InChI=1S/C27H19N5O5/c33-24-17(15-37-21-13-7-6-12-20(21)24)14-28-31-27(36)23(29-25(34)16-8-2-1-3-9-16)22-18-10-4-5-11-19(18)26(35)32-30-22/h1-15,23H,(H,29,34)(H,31,36)(H,32,35)/t23-/m0/s1 |
| InChIK | IDXXFGRSJJJTEZ-QHCPKHFHSA-N |
| TotalMolweight | 493.478 |
| Molweight | 493.478 |
| MonoisotopicMass | 493.13862 |
| CLogP | 2.2505 |
| CLogS | -6.427 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 366.1 |
| Relative PSA | 0.32658 |
| PolarSurfaceArea | 138.32 |
| Druglikeness | 6.9417 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1S)-2-oxo-2-[(2Z)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide | 2 - N-[(1S)-2-oxo-2-[(2Z)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off