4-nitro-2-[(Z)-[[3-(2-oxopyrrolidin-1-yl)benzoyl]hydrazinylidene]methyl]phenolate
Formula:C18H15N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[[3-(2-oxopyrrolidin-1-yl)benzoyl]hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[[3-(2-oxopyrrolidin-1-yl)benzoyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C18H15N4O5 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2cc(N(CCC3)C3=O)ccc2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C18H16N4O5/c23-16-7-6-15(22(26)27)10-13(16)11-19-20-18(25)12-3-1-4-14(9-12)21-8-2-5-17(21)24/h1,3-4,6-7,9-11,23H,2,5,8H2,(H,20,25)/p-1 |
| InChIK | LQSARCWOKLSTSM-UHFFFAOYSA-M |
| TotalMolweight | 367.34 |
| Molweight | 367.34 |
| MonoisotopicMass | 367.104246 |
| CLogP | 0.2811 |
| CLogS | -4.589 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 274.02 |
| Relative PSA | 0.35508 |
| PolarSurfaceArea | 130.65 |
| Druglikeness | 0.85616 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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