(E)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C16H15N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C16H15N5O2 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C16H15N5O2/c17-11-13(9-12-5-4-6-14(10-12)21(22)23)16-19-18-15-7-2-1-3-8-20(15)16/h4-6,9-10H,1-3,7-8H2 |
| InChIK | RMQNQDLBZOPXTA-UHFFFAOYSA-N |
| TotalMolweight | 309.328 |
| Molweight | 309.328 |
| MonoisotopicMass | 309.122575 |
| CLogP | 1.9899 |
| CLogS | -2.134 |
| H Acceptors | 7 |
| TotalSurfaceArea | 245.13 |
| Relative PSA | 0.29694 |
| PolarSurfaceArea | 100.32 |
| Druglikeness | -10.934 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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