[(7E)-7-[(3-nitrophenyl)methylidene]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl] thiocyanate
Formula:C15H10N4O2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
[(7E)-7-[(3-nitrophenyl)methylidene]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl] thiocyanate is a drug-like molecule.
| MolName | [(7E)-7-[(3-nitrophenyl)methylidene]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl] thiocyanate |
| MolecularFormula | C15H10N4O2S |
| Smiles | N#CSc1nc(/C(/CC2)=C/c3cc([N+]([O-])=O)ccc3)c2cn1 |
| InChI | InChI=1S/C15H10N4O2S/c16-9-22-15-17-8-12-5-4-11(14(12)18-15)6-10-2-1-3-13(7-10)19(20)21/h1-3,6-8H,4-5H2 |
| InChIK | UBOTUURACHZHIR-UHFFFAOYSA-N |
| TotalMolweight | 310.336 |
| Molweight | 310.336 |
| MonoisotopicMass | 310.052446 |
| CLogP | 1.9907 |
| CLogS | -3.658 |
| H Acceptors | 6 |
| TotalSurfaceArea | 232.14 |
| Relative PSA | 0.35931 |
| PolarSurfaceArea | 120.69 |
| Druglikeness | -10.09 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(7E)-7-[(3-nitrophenyl)methylidene]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl] thiocyanate | 2 - [(7E)-7-[(3-nitrophenyl)methylidene]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl] thiocyanate
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