2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid
Formula:C19H20N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid |
| MolecularFormula | C19H20N3O2Cl |
| Smiles | OC(c1c(/C=N\N2CCN(Cc(cc3)ccc3Cl)CC2)cccc1)=O |
| InChI | InChI=1S/C19H20ClN3O2/c20-17-7-5-15(6-8-17)14-22-9-11-23(12-10-22)21-13-16-3-1-2-4-18(16)19(24)25/h1-8,13H,9-12,14H2,(H,24,25) |
| InChIK | FLBXWTWXPDPMRR-UHFFFAOYSA-N |
| TotalMolweight | 357.84 |
| Molweight | 357.84 |
| MonoisotopicMass | 357.124404 |
| CLogP | 2.1836 |
| CLogS | -3.405 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273.2 |
| Relative PSA | 0.1638 |
| PolarSurfaceArea | 56.14 |
| Druglikeness | 6.5101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid | 2 - 2-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off