2-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoic acid
Formula:C16H17N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoic acid |
| MolecularFormula | C16H17N3O4 |
| Smiles | OC(c1c(/C=N\N(C(C2(CCCCC2)N2)=O)C2=O)cccc1)=O |
| InChI | InChI=1S/C16H17N3O4/c20-13(21)12-7-3-2-6-11(12)10-17-19-14(22)16(18-15(19)23)8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,23)(H,20,21) |
| InChIK | UWLXYCJAUOZVOD-UHFFFAOYSA-N |
| TotalMolweight | 315.328 |
| Molweight | 315.328 |
| MonoisotopicMass | 315.121907 |
| CLogP | 1.6359 |
| CLogS | -3.749 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 231.59 |
| Relative PSA | 0.34 |
| PolarSurfaceArea | 99.07 |
| Druglikeness | 1.4327 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoic acid | 2 - 2-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoic acid
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