4-chloro-N-[(E)-(3-nitrophenyl)methylideneamino]phthalazin-1-amine
Formula:C15H10N5O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
4-chloro-N-[(E)-(3-nitrophenyl)methylideneamino]phthalazin-1-amine is a drug-like molecule.
| MolName | 4-chloro-N-[(E)-(3-nitrophenyl)methylideneamino]phthalazin-1-amine |
| MolecularFormula | C15H10N5O2Cl |
| Smiles | [O-][N+](c1cccc(/C=N/Nc(c2ccccc22)nnc2Cl)c1)=O |
| InChI | InChI=1S/C15H10ClN5O2/c16-14-12-6-1-2-7-13(12)15(20-18-14)19-17-9-10-4-3-5-11(8-10)21(22)23/h1-9H,(H,19,20) |
| InChIK | UXNBRNASCNCLGL-UHFFFAOYSA-N |
| TotalMolweight | 327.73 |
| Molweight | 327.73 |
| MonoisotopicMass | 327.052302 |
| CLogP | 4.3387 |
| CLogS | -4.993 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 240.45 |
| Relative PSA | 0.31329 |
| PolarSurfaceArea | 95.99 |
| Druglikeness | -3.1042 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-chloro-N-[(E)-(3-nitrophenyl)methylideneamino]phthalazin-1-amine | 2 - 4-chloro-N-[(E)-(3-nitrophenyl)methylideneamino]phthalazin-1-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off