2-[(2Z)-2-[(4-chloro-2-oxochromen-3-yl)methylidene]hydrazinyl]benzoic acid
Formula:C17H11N2O4Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(2Z)-2-[(4-chloro-2-oxochromen-3-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(2Z)-2-[(4-chloro-2-oxochromen-3-yl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C17H11N2O4Cl |
| Smiles | OC(c(cccc1)c1N/N=C\C(C(Oc1c2cccc1)=O)=C2Cl)=O |
| InChI | InChI=1S/C17H11ClN2O4/c18-15-11-6-2-4-8-14(11)24-17(23)12(15)9-19-20-13-7-3-1-5-10(13)16(21)22/h1-9,20H,(H,21,22) |
| InChIK | XLAQWGZDXSYPEM-UHFFFAOYSA-N |
| TotalMolweight | 342.737 |
| Molweight | 342.737 |
| MonoisotopicMass | 342.040735 |
| CLogP | 4.1388 |
| CLogS | -2.573 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 245.93 |
| Relative PSA | 0.29338 |
| PolarSurfaceArea | 87.99 |
| Druglikeness | 2.6417 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; allyl/benzyl chloride; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(2Z)-2-[(4-chloro-2-oxochromen-3-yl)methylidene]hydrazinyl]benzoic acid | 2 - 2-[(2Z)-2-[(4-chloro-2-oxochromen-3-yl)methylidene]hydrazinyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off