(2-bromophenyl)methyl (9Z)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
Formula:C21H12N3O7Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(2-bromophenyl)methyl (9Z)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is a drug-like molecule.
| MolName | (2-bromophenyl)methyl (9Z)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate |
| MolecularFormula | C21H12N3O7Br |
| Smiles | [O-][N+](c(cc1)cc(/C(/c2cc([N+]([O-])=O)c3)=N/O)c1-c2c3C(OCc(cccc1)c1Br)=O)=O |
| InChI | InChI=1S/C21H12BrN3O7/c22-18-4-2-1-3-11(18)10-32-21(26)17-9-13(25(30)31)8-16-19(17)14-6-5-12(24(28)29)7-15(14)20(16)23-27/h1-9,27H,10H2 |
| InChIK | LZFZOFYWPHTAPN-UHFFFAOYSA-N |
| TotalMolweight | 498.244 |
| Molweight | 498.244 |
| MonoisotopicMass | 496.985863 |
| CLogP | 4.0104 |
| CLogS | -8.309 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 316.08 |
| Relative PSA | 0.34324 |
| PolarSurfaceArea | 150.53 |
| Druglikeness | -7.6755 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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