3-[(Z)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-6-nitrochromen-2-one
Formula:C17H12N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-6-nitrochromen-2-one is a drug-like molecule.
| MolName | 3-[(Z)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-6-nitrochromen-2-one |
| MolecularFormula | C17H12N4O6 |
| Smiles | C/C(/C1=Cc(cc(cc2)[N+]([O-])=O)c2OC1=O)=N/Nc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C17H12N4O6/c1-10(18-19-12-2-4-13(5-3-12)20(23)24)15-9-11-8-14(21(25)26)6-7-16(11)27-17(15)22/h2-9,19H,1H3 |
| InChIK | VKGLYGYIMBTVKI-UHFFFAOYSA-N |
| TotalMolweight | 368.304 |
| Molweight | 368.304 |
| MonoisotopicMass | 368.075686 |
| CLogP | 2.7438 |
| CLogS | -4.545 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 266.01 |
| Relative PSA | 0.40168 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -2.5413 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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