(E)-2-cyano-N-[(E)-2,3-dihydroinden-1-ylideneamino]-3-(3-nitrophenyl)prop-2-enamide
Formula:C19H14N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-[(E)-2,3-dihydroinden-1-ylideneamino]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-[(E)-2,3-dihydroinden-1-ylideneamino]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C19H14N4O3 |
| Smiles | N#C/C(/C(N/N=C(\CC1)/c2c1cccc2)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C19H14N4O3/c20-12-15(10-13-4-3-6-16(11-13)23(25)26)19(24)22-21-18-9-8-14-5-1-2-7-17(14)18/h1-7,10-11H,8-9H2,(H,22,24) |
| InChIK | PMSBXEDYIVZLQZ-UHFFFAOYSA-N |
| TotalMolweight | 346.345 |
| Molweight | 346.345 |
| MonoisotopicMass | 346.106591 |
| CLogP | 2.7919 |
| CLogS | -5.502 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 269.31 |
| Relative PSA | 0.29702 |
| PolarSurfaceArea | 111.07 |
| Druglikeness | -6.1607 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; acyl-hydrazone |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-[(E)-2,3-dihydroinden-1-ylideneamino]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-[(E)-2,3-dihydroinden-1-ylideneamino]-3-(3-nitrophenyl)prop-2-enamide
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