(2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
Formula:C13H14O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid is a drug-like molecule.
| MolName | (2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid |
| MolecularFormula | C13H14O3 |
| Smiles | OC(c1c(CCC2)cccc1)/C2=C/C(O)=O |
| InChI | InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/t13-/m1/s1 |
| InChIK | UADPGHINQMWEAG-CYBMUJFWSA-N |
| TotalMolweight | 218.251 |
| Molweight | 218.251 |
| MonoisotopicMass | 218.094295 |
| CLogP | 1.7869 |
| CLogS | -2.071 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 168.7 |
| Relative PSA | 0.2326 |
| PolarSurfaceArea | 57.53 |
| Druglikeness | -2.147 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid | 2 - (2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
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