[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
Formula:C16H11N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate is a drug-like molecule.
| MolName | [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C16H11N3O6S |
| Smiles | NC(/C(/C#N)=C/c(cccc1)c1OS(c(cc1)ccc1[N+]([O-])=O)(=O)=O)=O |
| InChI | InChI=1S/C16H11N3O6S/c17-10-12(16(18)20)9-11-3-1-2-4-15(11)25-26(23,24)14-7-5-13(6-8-14)19(21)22/h1-9H,(H2,18,20) |
| InChIK | MTCQRDOFKISVGS-UHFFFAOYSA-N |
| TotalMolweight | 373.344 |
| Molweight | 373.344 |
| MonoisotopicMass | 373.036857 |
| CLogP | 0.8854 |
| CLogS | -3.581 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 267.96 |
| Relative PSA | 0.41376 |
| PolarSurfaceArea | 164.45 |
| Druglikeness | -11.533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate | 2 - [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
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