2-[[4-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Formula:C28H20N4O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[[4-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[4-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C28H20N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\c1c(cccc2)c2cc2ccccc12)=O |
| InChI | InChI=1S/C28H20N4O6S/c33-28(34)23-11-5-6-12-25(23)31-39(37,38)20-13-14-26(27(16-20)32(35)36)30-29-17-24-21-9-3-1-7-18(21)15-19-8-2-4-10-22(19)24/h1-17,30-31H,(H,33,34) |
| InChIK | MJMGCAGZNJCTOH-UHFFFAOYSA-N |
| TotalMolweight | 540.555 |
| Molweight | 540.555 |
| MonoisotopicMass | 540.110356 |
| CLogP | 6.0923 |
| CLogS | -8.167 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 386.01 |
| Relative PSA | 0.30976 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -5.9045 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[4-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[4-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
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