3-amino-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
Formula:C14H12N4O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-amino-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-5-nitrobenzamide is a drug-like molecule.
| MolName | 3-amino-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-5-nitrobenzamide |
| MolecularFormula | C14H12N4O4 |
| Smiles | Nc1cc(C(N/N=C\c2cc(O)ccc2)=O)cc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C14H12N4O4/c15-11-5-10(6-12(7-11)18(21)22)14(20)17-16-8-9-2-1-3-13(19)4-9/h1-8,19H,15H2,(H,17,20) |
| InChIK | BAIGSGPWXWMLOQ-UHFFFAOYSA-N |
| TotalMolweight | 300.273 |
| Molweight | 300.273 |
| MonoisotopicMass | 300.085856 |
| CLogP | 1.257 |
| CLogS | -3.961 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 225.53 |
| Relative PSA | 0.42034 |
| PolarSurfaceArea | 133.53 |
| Druglikeness | -0.8295 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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