3-[(2E)-2-[2-anilino-1-[(2-chloro-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-chlorobenzenesulfonic acid
Formula:C20H15N5O7Cl2S2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-[(2E)-2-[2-anilino-1-[(2-chloro-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-chlorobenzenesulfonic acid is not a drug-like molecule.
| MolName | 3-[(2E)-2-[2-anilino-1-[(2-chloro-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-chlorobenzenesulfonic acid |
| MolecularFormula | C20H15N5O7Cl2S2 |
| Smiles | OS(c(cc1)cc(N/N=C(\C(Nc2ccccc2)=O)/N=N/c(cc(cc2)S(O)(=O)=O)c2Cl)c1Cl)(=O)=O |
| InChI | InChI=1S/C20H15Cl2N5O7S2/c21-15-8-6-13(35(29,30)31)10-17(15)24-26-19(20(28)23-12-4-2-1-3-5-12)27-25-18-11-14(36(32,33)34)7-9-16(18)22/h1-11,24H,(H,23,28)(H,29,30,31)(H,32,33,34) |
| InChIK | QJVIIRVRIAKJNW-UHFFFAOYSA-N |
| TotalMolweight | 572.405 |
| Molweight | 572.405 |
| MonoisotopicMass | 570.978994 |
| CLogP | 2.2508 |
| CLogS | -3.446 |
| H Acceptors | 12 |
| H Donors | 4 |
| TotalSurfaceArea | 380.14 |
| Relative PSA | 0.40472 |
| PolarSurfaceArea | 203.71 |
| Druglikeness | -2.81 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | azo |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(2E)-2-[2-anilino-1-[(2-chloro-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-chlorobenzenesulfonic acid | 2 - 3-[(2E)-2-[2-anilino-1-[(2-chloro-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-chlorobenzenesulfonic acid
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