[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
Formula:C15H12N3O5Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate |
| MolecularFormula | C15H12N3O5Cl |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(COc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C15H12ClN3O5/c16-11-4-6-13(7-5-11)23-9-14(20)24-18-15(17)10-2-1-3-12(8-10)19(21)22/h1-8H,9H2,(H2,17,18) |
| InChIK | MRJXAZNEVXXXIQ-UHFFFAOYSA-N |
| TotalMolweight | 349.729 |
| Molweight | 349.729 |
| MonoisotopicMass | 349.046549 |
| CLogP | 2.3314 |
| CLogS | -4.512 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 255.11 |
| Relative PSA | 0.35373 |
| PolarSurfaceArea | 119.73 |
| Druglikeness | -7.5562 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
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