[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate
Formula:C18H15N2O3F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate |
| MolecularFormula | C18H15N2O3F3 |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(C(CC1)Oc2c1cccc2)=O |
| InChI | InChI=1S/C18H15F3N2O3/c19-18(20,21)13-8-5-12(6-9-13)16(22)23-26-17(24)15-10-7-11-3-1-2-4-14(11)25-15/h1-6,8-9,15H,7,10H2,(H2,22,23)/t15-/m0/s1 |
| InChIK | CGJAFDRPJGDCQC-HNNXBMFYSA-N |
| TotalMolweight | 364.322 |
| Molweight | 364.322 |
| MonoisotopicMass | 364.103477 |
| CLogP | 4.0515 |
| CLogS | -4.791 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 258.24 |
| Relative PSA | 0.23164 |
| PolarSurfaceArea | 73.91 |
| Druglikeness | -9.584 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
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1 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate
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