[(E)-[amino-[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene]amino] 2-chloroacetate
Formula:C15H10N3O5Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-[amino-[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene]amino] 2-chloroacetate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene]amino] 2-chloroacetate |
| MolecularFormula | C15H10N3O5Cl3 |
| Smiles | N/C(/c(cc1)cc([N+]([O-])=O)c1Oc1cc(Cl)cc(Cl)c1)=N/OC(CCl)=O |
| InChI | InChI=1S/C15H10Cl3N3O5/c16-7-14(22)26-20-15(19)8-1-2-13(12(3-8)21(23)24)25-11-5-9(17)4-10(18)6-11/h1-6H,7H2,(H2,19,20) |
| InChIK | LEDUWJZHZNZBAV-UHFFFAOYSA-N |
| TotalMolweight | 418.619 |
| Molweight | 418.619 |
| MonoisotopicMass | 416.968603 |
| CLogP | 3.5436 |
| CLogS | -6.996 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 285.95 |
| Relative PSA | 0.31558 |
| PolarSurfaceArea | 119.73 |
| Druglikeness | -9.0175 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene]amino] 2-chloroacetate | 2 - [(E)-[amino-[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene]amino] 2-chloroacetate
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