2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid
Formula:C18H18N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid is a drug-like molecule.
| MolName | 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid |
| MolecularFormula | C18H18N2O3S |
| Smiles | OC(c(cc(cc1)NC(/C=C/c2cccs2)=O)c1N1CCCC1)=O |
| InChI | InChI=1S/C18H18N2O3S/c21-17(8-6-14-4-3-11-24-14)19-13-5-7-16(15(12-13)18(22)23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23) |
| InChIK | GSRKALOFKGAFPZ-UHFFFAOYSA-N |
| TotalMolweight | 342.418 |
| Molweight | 342.418 |
| MonoisotopicMass | 342.103813 |
| CLogP | 2.979 |
| CLogS | -4.243 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 260.61 |
| Relative PSA | 0.28606 |
| PolarSurfaceArea | 97.88 |
| Druglikeness | 3.1866 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid | 2 - 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid
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