4-nitro-2-(2-sulfanylidene-3,7-dihydropurin-8-yl)phenolate
Formula:C11H6N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-(2-sulfanylidene-3,7-dihydropurin-8-yl)phenolate is a drug-like molecule.
| MolName | 4-nitro-2-(2-sulfanylidene-3,7-dihydropurin-8-yl)phenolate |
| MolecularFormula | C11H6N5O3S |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1-c1nc(NC(N=C2)=S)c2[nH]1 |
| InChI | InChI=1S/C11H7N5O3S/c17-8-2-1-5(16(18)19)3-6(8)9-13-7-4-12-11(20)15-10(7)14-9/h1-4,17H,(H2,12,13,14,15,20)/p-1 |
| InChIK | WWCPWDBHRBBIPL-UHFFFAOYSA-M |
| TotalMolweight | 288.267 |
| Molweight | 288.267 |
| MonoisotopicMass | 288.019135 |
| CLogP | -1.6025 |
| CLogS | -4.635 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 207.98 |
| Relative PSA | 0.58001 |
| PolarSurfaceArea | 154.04 |
| Druglikeness | -3.9899 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-2-(2-sulfanylidene-3,7-dihydropurin-8-yl)phenolate | 2 - 4-nitro-2-(2-sulfanylidene-3,7-dihydropurin-8-yl)phenolate
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