3-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid
Formula:C26H18N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid |
| MolecularFormula | C26H18N2O7 |
| Smiles | [O-][N+](c1ccc(C(C(C(/C=C/c2ccccc2)=O)=C(C2=O)O)N2c2cc(C(O)=O)ccc2)cc1)=O |
| InChI | InChI=1S/C26H18N2O7/c29-21(14-9-16-5-2-1-3-6-16)22-23(17-10-12-19(13-11-17)28(34)35)27(25(31)24(22)30)20-8-4-7-18(15-20)26(32)33/h1-15,23,30H,(H,32,33)/t23-/m1/s1 |
| InChIK | KUPOTAGFICRNSR-HSZRJFAPSA-N |
| TotalMolweight | 470.436 |
| Molweight | 470.436 |
| MonoisotopicMass | 470.111403 |
| CLogP | 2.5035 |
| CLogS | -5.176 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 341.12 |
| Relative PSA | 0.29107 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -1.7857 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 3-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid | 2 - 3-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid
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