[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 4-nitrobenzoate
Formula:C18H14N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 4-nitrobenzoate |
| MolecularFormula | C18H14N4O4 |
| Smiles | N/C(/c1cc(-n2cccc2)ccc1)=N/OC(c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C18H14N4O4/c19-17(14-4-3-5-16(12-14)21-10-1-2-11-21)20-26-18(23)13-6-8-15(9-7-13)22(24)25/h1-12H,(H2,19,20) |
| InChIK | UWLRPQWRTCAMRL-UHFFFAOYSA-N |
| TotalMolweight | 350.333 |
| Molweight | 350.333 |
| MonoisotopicMass | 350.101506 |
| CLogP | 2.3354 |
| CLogS | -6.309 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 264.89 |
| Relative PSA | 0.32885 |
| PolarSurfaceArea | 115.43 |
| Druglikeness | -6.5054 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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