2-[[4-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Formula:C21H16N4O7F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[4-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C21H16N4O7F2S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\c(cc1)ccc1OC(F)F)=O |
| InChI | InChI=1S/C21H16F2N4O7S/c22-21(23)34-14-7-5-13(6-8-14)12-24-25-18-10-9-15(11-19(18)27(30)31)35(32,33)26-17-4-2-1-3-16(17)20(28)29/h1-12,21,25-26H,(H,28,29) |
| InChIK | OFBBDTGOCHHVOT-UHFFFAOYSA-N |
| TotalMolweight | 506.441 |
| Molweight | 506.441 |
| MonoisotopicMass | 506.070777 |
| CLogP | 3.8729 |
| CLogS | -5.577 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 352.01 |
| Relative PSA | 0.36809 |
| PolarSurfaceArea | 171.29 |
| Druglikeness | -6.1 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[4-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[4-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
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