[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenoxybutanoate
Formula:C17H17N3O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenoxybutanoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenoxybutanoate |
| MolecularFormula | C17H17N3O5 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(CCCOc1ccccc1)=O |
| InChI | InChI=1S/C17H17N3O5/c18-17(13-6-4-7-14(12-13)20(22)23)19-25-16(21)10-5-11-24-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H2,18,19) |
| InChIK | GPMUKEIZCUXRDG-UHFFFAOYSA-N |
| TotalMolweight | 343.338 |
| Molweight | 343.338 |
| MonoisotopicMass | 343.116822 |
| CLogP | 2.6342 |
| CLogS | -4.316 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 267.21 |
| Relative PSA | 0.33771 |
| PolarSurfaceArea | 119.73 |
| Druglikeness | -13.798 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenoxybutanoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenoxybutanoate
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