2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid
Formula:C13H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C13H16N4O3 |
| Smiles | OCCN(C1=NCCN1)/N=C\c(cccc1)c1C(O)=O |
| InChI | InChI=1S/C13H16N4O3/c18-8-7-17(13-14-5-6-15-13)16-9-10-3-1-2-4-11(10)12(19)20/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20) |
| InChIK | DDTCBWSQOLNZAX-UHFFFAOYSA-N |
| TotalMolweight | 276.295 |
| Molweight | 276.295 |
| MonoisotopicMass | 276.122241 |
| CLogP | 0.3565 |
| CLogS | -2.233 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 214.74 |
| Relative PSA | 0.35983 |
| PolarSurfaceArea | 97.52 |
| Druglikeness | 6.2157 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid
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