2-[[4-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Formula:C20H15N4O6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[4-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C20H15N4O6BrS |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C20H15BrN4O6S/c21-14-7-5-13(6-8-14)12-22-23-18-10-9-15(11-19(18)25(28)29)32(30,31)24-17-4-2-1-3-16(17)20(26)27/h1-12,23-24H,(H,26,27) |
| InChIK | PVBBANUBXSYTDO-UHFFFAOYSA-N |
| TotalMolweight | 519.331 |
| Molweight | 519.331 |
| MonoisotopicMass | 517.989567 |
| CLogP | 4.4287 |
| CLogS | -5.789 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 335.44 |
| Relative PSA | 0.35646 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -5.731 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[4-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[4-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
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