2-[(7E)-7-benzylidene-5,6-dihydro-4H-indazol-1-yl]benzoic acid
Formula:C21H18N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(7E)-7-benzylidene-5,6-dihydro-4H-indazol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 2-[(7E)-7-benzylidene-5,6-dihydro-4H-indazol-1-yl]benzoic acid |
| MolecularFormula | C21H18N2O2 |
| Smiles | OC(c(cccc1)c1-n1ncc(CCC2)c1/C2=C/c1ccccc1)=O |
| InChI | InChI=1S/C21H18N2O2/c24-21(25)18-11-4-5-12-19(18)23-20-16(9-6-10-17(20)14-22-23)13-15-7-2-1-3-8-15/h1-5,7-8,11-14H,6,9-10H2,(H,24,25) |
| InChIK | MUPDBAZZABXTPL-UHFFFAOYSA-N |
| TotalMolweight | 330.386 |
| Molweight | 330.386 |
| MonoisotopicMass | 330.136828 |
| CLogP | 3.0211 |
| CLogS | -3.842 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 257.33 |
| Relative PSA | 0.17091 |
| PolarSurfaceArea | 55.12 |
| Druglikeness | 0.90093 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(7E)-7-benzylidene-5,6-dihydro-4H-indazol-1-yl]benzoic acid | 2 - 2-[(7E)-7-benzylidene-5,6-dihydro-4H-indazol-1-yl]benzoic acid
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