N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]phthalazin-1-amine
Formula:C17H13N5O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]phthalazin-1-amine is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]phthalazin-1-amine |
| MolecularFormula | C17H13N5O2 |
| Smiles | [O-][N+](c1c(/C=C/C=N\Nc2nncc3ccccc23)cccc1)=O |
| InChI | InChI=1S/C17H13N5O2/c23-22(24)16-10-4-2-6-13(16)8-5-11-18-20-17-15-9-3-1-7-14(15)12-19-21-17/h1-12H,(H,20,21) |
| InChIK | GIWRKQSRXVYQNV-UHFFFAOYSA-N |
| TotalMolweight | 319.323 |
| Molweight | 319.323 |
| MonoisotopicMass | 319.106925 |
| CLogP | 3.6536 |
| CLogS | -4.786 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 251.53 |
| Relative PSA | 0.29949 |
| PolarSurfaceArea | 95.99 |
| Druglikeness | -3.085 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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