3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
Formula:C20H17N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid is a drug-like molecule.
| MolName | 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid |
| MolecularFormula | C20H17N2O2Br |
| Smiles | Cc1cc(/C=N/c2cc(C(O)=O)ccc2)c(C)n1-c(cc1)ccc1Br |
| InChI | InChI=1S/C20H17BrN2O2/c1-13-10-16(12-22-18-5-3-4-15(11-18)20(24)25)14(2)23(13)19-8-6-17(21)7-9-19/h3-12H,1-2H3,(H,24,25) |
| InChIK | UQLMQNKMWQRKNG-UHFFFAOYSA-N |
| TotalMolweight | 397.271 |
| Molweight | 397.271 |
| MonoisotopicMass | 396.047339 |
| CLogP | 4.2244 |
| CLogS | -7.054 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 273.99 |
| Relative PSA | 0.16249 |
| PolarSurfaceArea | 54.59 |
| Druglikeness | -0.1795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid | 2 - 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
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