3,4-dihydroxy-5-nitrobenzaldehyde
Formula:C7H5NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,4-dihydroxy-5-nitrobenzaldehyde is a drug-like molecule.
| MolName | 3,4-dihydroxy-5-nitrobenzaldehyde |
| MolecularFormula | C7H5NO5 |
| Smiles | [O-][N+](c(cc(C=O)cc1O)c1O)=O |
| InChI | InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H |
| InChIK | BBFJODMCHICIAA-UHFFFAOYSA-N |
| TotalMolweight | 183.119 |
| Molweight | 183.119 |
| MonoisotopicMass | 183.016774 |
| CLogP | -0.0201 |
| CLogS | -1.808 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 129.17 |
| Relative PSA | 0.53929 |
| PolarSurfaceArea | 103.35 |
| Druglikeness | -9.3651 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,4-dihydroxy-5-nitrobenzaldehyde | 2 - 3,4-dihydroxy-5-nitrobenzaldehyde
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