(Z)-2-(1,3-benzoxazol-2-yl)-3-(2-hydroxy-4-nitroanilino)prop-2-enal
Formula:C16H11N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1,3-benzoxazol-2-yl)-3-(2-hydroxy-4-nitroanilino)prop-2-enal is a drug-like molecule.
| MolName | (Z)-2-(1,3-benzoxazol-2-yl)-3-(2-hydroxy-4-nitroanilino)prop-2-enal |
| MolecularFormula | C16H11N3O5 |
| Smiles | [O-][N+](c(cc1)cc(O)c1N/C=C(\C=O)/c1nc(cccc2)c2o1)=O |
| InChI | InChI=1S/C16H11N3O5/c20-9-10(16-18-13-3-1-2-4-15(13)24-16)8-17-12-6-5-11(19(22)23)7-14(12)21/h1-9,17,21H |
| InChIK | XVTFHRYSUJABAC-UHFFFAOYSA-N |
| TotalMolweight | 325.279 |
| Molweight | 325.279 |
| MonoisotopicMass | 325.069872 |
| CLogP | 0.7527 |
| CLogS | -3.428 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 241.8 |
| Relative PSA | 0.38503 |
| PolarSurfaceArea | 121.18 |
| Druglikeness | -7.2272 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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