2-[[(Z)-(3-methylidene-1-phenyl-5-sulfanylidenepyrazolidin-4-ylidene)methyl]amino]-4-nitrophenolate
Formula:C17H13N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(Z)-(3-methylidene-1-phenyl-5-sulfanylidenepyrazolidin-4-ylidene)methyl]amino]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[[(Z)-(3-methylidene-1-phenyl-5-sulfanylidenepyrazolidin-4-ylidene)methyl]amino]-4-nitrophenolate |
| MolecularFormula | C17H13N4O3S |
| Smiles | C=C(/C(/C1=S)=C/Nc(cc(cc2)[N+]([O-])=O)c2[O-])NN1c1ccccc1 |
| InChI | InChI=1S/C17H14N4O3S/c1-11-14(17(25)20(19-11)12-5-3-2-4-6-12)10-18-15-9-13(21(23)24)7-8-16(15)22/h2-10,18-19,22H,1H2/p-1 |
| InChIK | UFZOTHBYMVOIQI-UHFFFAOYSA-M |
| TotalMolweight | 353.381 |
| Molweight | 353.381 |
| MonoisotopicMass | 353.070836 |
| CLogP | -1.0655 |
| CLogS | -4.602 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 264.11 |
| Relative PSA | 0.37549 |
| PolarSurfaceArea | 128.27 |
| Druglikeness | -6.01 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[(Z)-(3-methylidene-1-phenyl-5-sulfanylidenepyrazolidin-4-ylidene)methyl]amino]-4-nitrophenolate | 2 - 2-[[(Z)-(3-methylidene-1-phenyl-5-sulfanylidenepyrazolidin-4-ylidene)methyl]amino]-4-nitrophenolate
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