2-[4-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid
Formula:C17H12NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C17H12NO4Cl |
| Smiles | OC(COc1ccc(/C=C(\c(cc(cc2)Cl)c2N2)/C2=O)cc1)=O |
| InChI | InChI=1S/C17H12ClNO4/c18-11-3-6-15-13(8-11)14(17(22)19-15)7-10-1-4-12(5-2-10)23-9-16(20)21/h1-8H,9H2,(H,19,22)(H,20,21) |
| InChIK | CRXHWXCEJQSRRI-UHFFFAOYSA-N |
| TotalMolweight | 329.738 |
| Molweight | 329.738 |
| MonoisotopicMass | 329.045486 |
| CLogP | 1.9317 |
| CLogS | -3.898 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 236.72 |
| Relative PSA | 0.25617 |
| PolarSurfaceArea | 75.63 |
| Druglikeness | 2.8715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid
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