2-bromo-4-nitro-6-[[4-[(3-oxo-2-phenylinden-1-yl)amino]phenyl]iminomethyl]phenolate
Formula:C28H17N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-bromo-4-nitro-6-[[4-[(3-oxo-2-phenylinden-1-yl)amino]phenyl]iminomethyl]phenolate is not a drug-like molecule.
| MolName | 2-bromo-4-nitro-6-[[4-[(3-oxo-2-phenylinden-1-yl)amino]phenyl]iminomethyl]phenolate |
| MolecularFormula | C28H17N3O4Br |
| Smiles | [O-]c(c(/C=N/c(cc1)ccc1NC(c(cccc1)c1C1=O)=C1c1ccccc1)cc([N+]([O-])=O)c1)c1Br |
| InChI | InChI=1S/C28H18BrN3O4/c29-24-15-21(32(35)36)14-18(27(24)33)16-30-19-10-12-20(13-11-19)31-26-22-8-4-5-9-23(22)28(34)25(26)17-6-2-1-3-7-17/h1-16,31,33H/p-1 |
| InChIK | LBKCMHRJEGCSCJ-UHFFFAOYSA-M |
| TotalMolweight | 539.364 |
| Molweight | 539.364 |
| MonoisotopicMass | 538.040243 |
| CLogP | 3.5489 |
| CLogS | -7.283 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 365.76 |
| Relative PSA | 0.22066 |
| PolarSurfaceArea | 110.34 |
| Druglikeness | -4.9442 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-bromo-4-nitro-6-[[4-[(3-oxo-2-phenylinden-1-yl)amino]phenyl]iminomethyl]phenolate | 2 - 2-bromo-4-nitro-6-[[4-[(3-oxo-2-phenylinden-1-yl)amino]phenyl]iminomethyl]phenolate
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