4-nitro-2-[[(2S)-oxolane-2-carbonyl]amino]phenolate
Formula:C11H11N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[[(2S)-oxolane-2-carbonyl]amino]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[[(2S)-oxolane-2-carbonyl]amino]phenolate |
| MolecularFormula | C11H11N2O5 |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1NC([C@H]1OCCC1)=O |
| InChI | InChI=1S/C11H12N2O5/c14-9-4-3-7(13(16)17)6-8(9)12-11(15)10-2-1-5-18-10/h3-4,6,10,14H,1-2,5H2,(H,12,15)/p-1/t10-/m0/s1 |
| InChIK | CTAHUEVTRDBKHX-JTQLQIEISA-M |
| TotalMolweight | 251.217 |
| Molweight | 251.217 |
| MonoisotopicMass | 251.066798 |
| CLogP | -1.5885 |
| CLogS | -2.507 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 183.95 |
| Relative PSA | 0.43055 |
| PolarSurfaceArea | 107.21 |
| Druglikeness | -4.31 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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