(E)-4-oxo-4-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]but-2-enoic acid
Formula:C15H13N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]but-2-enoic acid |
| MolecularFormula | C15H13N3O4 |
| Smiles | OC(/C=C/C(NNC(c(cccc1)c1-n1cccc1)=O)=O)=O |
| InChI | InChI=1S/C15H13N3O4/c19-13(7-8-14(20)21)16-17-15(22)11-5-1-2-6-12(11)18-9-3-4-10-18/h1-10H,(H,16,19)(H,17,22)(H,20,21) |
| InChIK | USVLJUMAYYWHLR-UHFFFAOYSA-N |
| TotalMolweight | 299.285 |
| Molweight | 299.285 |
| MonoisotopicMass | 299.090607 |
| CLogP | -0.261 |
| CLogS | -4.24 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 231.24 |
| Relative PSA | 0.35465 |
| PolarSurfaceArea | 100.43 |
| Druglikeness | 2.705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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