[(E)-(3-nitrophenyl)methylideneamino] 2-phenylcyclopropane-1-carboxylate
Formula:C17H14N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-(3-nitrophenyl)methylideneamino] 2-phenylcyclopropane-1-carboxylate is a drug-like molecule.
| MolName | [(E)-(3-nitrophenyl)methylideneamino] 2-phenylcyclopropane-1-carboxylate |
| MolecularFormula | C17H14N2O4 |
| Smiles | [O-][N+](c1cc(/C=N/OC(C(C2)C2c2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C17H14N2O4/c20-17(16-10-15(16)13-6-2-1-3-7-13)23-18-11-12-5-4-8-14(9-12)19(21)22/h1-9,11,15-16H,10H2 |
| InChIK | VBTDILMSJKHKQE-UHFFFAOYSA-N |
| TotalMolweight | 310.308 |
| Molweight | 310.308 |
| MonoisotopicMass | 310.095358 |
| CLogP | 3.6152 |
| CLogS | -4.81 |
| H Acceptors | 6 |
| TotalSurfaceArea | 234.46 |
| Relative PSA | 0.2771 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -6.9275 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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