[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-oxochromene-3-carboxylate
Formula:C24H14N3O7F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-oxochromene-3-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-oxochromene-3-carboxylate |
| MolecularFormula | C24H14N3O7F3 |
| Smiles | N/C(/c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=N/OC(C1=Cc(cccc2)c2OC1=O)=O |
| InChI | InChI=1S/C24H14F3N3O7/c25-24(26,27)15-7-10-20(18(12-15)30(33)34)35-16-8-5-13(6-9-16)21(28)29-37-23(32)17-11-14-3-1-2-4-19(14)36-22(17)31/h1-12H,(H2,28,29) |
| InChIK | DJSVCIFLQYDQPK-UHFFFAOYSA-N |
| TotalMolweight | 513.383 |
| Molweight | 513.383 |
| MonoisotopicMass | 513.078386 |
| CLogP | 3.911 |
| CLogS | -7.411 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 354.11 |
| Relative PSA | 0.3199 |
| PolarSurfaceArea | 146.03 |
| Druglikeness | -19.732 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-oxochromene-3-carboxylate | 2 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-oxochromene-3-carboxylate
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