2-[[3-nitro-4-[(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
Formula:C21H15N4O6F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[3-nitro-4-[(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[3-nitro-4-[(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C21H15N4O6F3S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\c1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C21H15F3N4O6S/c22-21(23,24)14-5-3-4-13(10-14)12-25-26-18-9-8-15(11-19(18)28(31)32)35(33,34)27-17-7-2-1-6-16(17)20(29)30/h1-12,26-27H,(H,29,30) |
| InChIK | JKLKRVOUWPXPSE-UHFFFAOYSA-N |
| TotalMolweight | 508.432 |
| Molweight | 508.432 |
| MonoisotopicMass | 508.06644 |
| CLogP | 4.5518 |
| CLogS | -5.733 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 346.27 |
| Relative PSA | 0.34531 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -10.904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[3-nitro-4-[(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid | 2 - 2-[[3-nitro-4-[(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
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