4-nitro-2-[(Z)-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]iminomethyl]phenolate
Formula:C22H15N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]iminomethyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]iminomethyl]phenolate |
| MolecularFormula | C22H15N4O5 |
| Smiles | [O-]c(cc1)c(/C=N\N(C(COc2ccccc2)=Nc2c3cccc2)C3=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2/p-1 |
| InChIK | NFEOIQXNGDXRIF-UHFFFAOYSA-M |
| TotalMolweight | 415.384 |
| Molweight | 415.384 |
| MonoisotopicMass | 415.104246 |
| CLogP | 0.8734 |
| CLogS | -4.744 |
| H Acceptors | 9 |
| TotalSurfaceArea | 310.02 |
| Relative PSA | 0.30421 |
| PolarSurfaceArea | 123.14 |
| Druglikeness | -1.6335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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