3-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
Formula:C15H10N4O2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine |
| MolecularFormula | C15H10N4O2ClF3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\Nc(ncc(C(F)(F)F)c2)c2Cl)cccc1)=O |
| InChI | InChI=1S/C15H10ClF3N4O2/c16-12-8-11(15(17,18)19)9-20-14(12)22-21-7-3-5-10-4-1-2-6-13(10)23(24)25/h1-9H,(H,20,22) |
| InChIK | PTJBMTXSCNGMKM-UHFFFAOYSA-N |
| TotalMolweight | 370.717 |
| Molweight | 370.717 |
| MonoisotopicMass | 370.044437 |
| CLogP | 4.572 |
| CLogS | -5.145 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 263.05 |
| Relative PSA | 0.24467 |
| PolarSurfaceArea | 83.1 |
| Druglikeness | -10.229 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine | 2 - 3-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
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